REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bgg_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.487 174.700 -0.355 0.000 1.109 2 T CA 0.000 61.939 62.100 -0.268 0.000 1.349 2 T CB 0.000 68.630 68.868 -0.396 0.000 0.612 3 I N 2.835 123.111 120.570 -0.490 0.000 2.336 3 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 3 I C -1.008 174.727 176.117 -0.638 0.000 0.991 3 I CA -0.724 60.386 61.300 -0.318 0.000 1.227 3 I CB 0.932 38.795 38.000 -0.229 0.000 1.366 3 I HN 0.555 nan 8.210 nan 0.000 0.466 4 F N 4.796 124.680 119.950 -0.111 0.000 2.366 4 F HA 0.336 4.863 4.527 -0.000 0.000 0.366 4 F C 0.258 176.021 175.800 -0.063 0.000 1.096 4 F CA -0.786 56.948 58.000 -0.443 0.000 1.060 4 F CB 1.152 39.848 39.000 -0.508 0.000 1.282 4 F HN 0.379 nan 8.300 nan 0.000 0.450 5 Q N 2.858 122.702 119.800 0.073 0.000 2.267 5 Q HA 0.457 4.797 4.340 -0.000 0.000 0.255 5 Q C -1.425 174.723 176.000 0.247 0.000 0.923 5 Q CA 0.004 55.964 55.803 0.261 0.000 0.925 5 Q CB 0.657 29.454 28.738 0.098 0.000 1.195 5 Q HN 0.452 nan 8.270 nan 0.000 0.417 6 F N 4.295 124.414 119.950 0.282 0.000 2.403 6 F HA 0.519 5.046 4.527 -0.000 0.000 0.326 6 F C -1.694 174.178 175.800 0.120 0.000 1.081 6 F CA -2.290 55.785 58.000 0.126 0.000 1.041 6 F CB 0.927 39.937 39.000 0.017 0.000 1.234 6 F HN 0.571 nan 8.300 nan 0.000 0.503 7 P HA 0.013 nan 4.420 nan 0.000 0.269 7 P C 0.161 177.623 177.300 0.270 0.000 1.209 7 P CA 0.019 63.243 63.100 0.206 0.000 0.776 7 P CB 0.681 32.495 31.700 0.190 0.000 0.876 8 Q N 2.104 122.028 119.800 0.207 0.000 2.156 8 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 8 Q C 0.569 176.692 176.000 0.205 0.000 0.995 8 Q CA 2.055 57.976 55.803 0.196 0.000 0.877 8 Q CB -0.515 28.307 28.738 0.140 0.000 0.920 8 Q HN 0.405 nan 8.270 nan 0.000 0.416 9 D N -0.689 119.824 120.400 0.187 0.000 2.427 9 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 9 D C -0.717 175.678 176.300 0.159 0.000 1.157 9 D CA -0.199 53.897 54.000 0.160 0.000 0.828 9 D CB -0.368 40.504 40.800 0.119 0.000 0.974 9 D HN 0.158 nan 8.370 nan 0.000 0.498 10 F N 1.834 121.804 119.950 0.033 0.000 2.578 10 F HA 0.078 4.605 4.527 -0.000 0.000 0.376 10 F C 0.549 176.233 175.800 -0.193 0.000 1.085 10 F CA -0.191 57.741 58.000 -0.113 0.000 1.260 10 F CB 0.611 39.505 39.000 -0.176 0.000 1.095 10 F HN -0.170 nan 8.300 nan 0.000 0.573 11 M N 7.631 126.783 119.600 -0.747 0.000 2.094 11 M HA 0.221 4.701 4.480 -0.000 0.000 0.348 11 M C -1.637 174.344 176.300 -0.531 0.000 1.267 11 M CA -0.185 54.863 55.300 -0.420 0.000 1.125 11 M CB 0.308 32.807 32.600 -0.167 0.000 1.527 11 M HN 0.637 nan 8.290 nan 0.000 0.447 12 W N 4.017 125.280 121.300 -0.063 0.000 2.417 12 W HA 0.698 5.358 4.660 -0.000 0.000 0.317 12 W C 0.396 176.949 176.519 0.056 0.000 1.121 12 W CA -0.163 57.202 57.345 0.033 0.000 1.208 12 W CB 1.678 31.107 29.460 -0.051 0.000 1.253 12 W HN 0.785 nan 8.180 nan 0.000 0.533 13 G N 0.560 109.617 108.800 0.428 0.000 2.619 13 G HA2 0.662 4.622 3.960 -0.000 0.000 0.305 13 G HA3 0.662 4.622 3.960 -0.000 0.000 0.305 13 G C -1.092 174.022 174.900 0.356 0.000 1.330 13 G CA -0.669 44.615 45.100 0.307 0.000 0.789 13 G HN 0.447 nan 8.290 nan 0.000 0.487 14 T N -3.156 111.557 114.554 0.266 0.000 2.865 14 T HA 0.902 5.252 4.350 -0.000 0.000 0.294 14 T C -0.499 174.291 174.700 0.151 0.000 1.119 14 T CA -0.035 62.184 62.100 0.197 0.000 1.007 14 T CB 1.792 70.782 68.868 0.203 0.000 1.225 14 T HN 2.153 nan 8.240 nan 0.000 0.515 15 A N 0.761 123.600 122.820 0.032 0.000 2.539 15 A HA 0.990 5.310 4.320 -0.000 0.000 0.296 15 A C -0.049 177.390 177.584 -0.241 0.000 1.073 15 A CA -0.484 51.545 52.037 -0.013 0.000 0.700 15 A CB 1.544 20.644 19.000 0.166 0.000 1.296 15 A HN 1.733 nan 8.150 nan 0.000 0.405 16 T N -2.109 112.387 114.554 -0.097 0.000 2.754 16 T HA 0.907 5.257 4.350 -0.000 0.000 0.296 16 T C -0.491 174.274 174.700 0.108 0.000 1.205 16 T CA -0.166 61.861 62.100 -0.122 0.000 1.009 16 T CB 1.420 70.306 68.868 0.031 0.000 1.368 16 T HN 2.315 nan 8.240 nan 0.000 0.509 17 A N -0.333 122.513 122.820 0.042 0.000 2.449 17 A HA 0.897 5.217 4.320 -0.000 0.000 0.302 17 A C 1.186 178.753 177.584 -0.027 0.000 1.048 17 A CA -0.366 51.561 52.037 -0.183 0.000 0.708 17 A CB 1.120 19.645 19.000 -0.792 0.000 1.274 17 A HN 1.609 nan 8.150 nan 0.000 0.410 18 A N 0.904 123.780 122.820 0.094 0.000 1.859 18 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 18 A C 1.828 179.500 177.584 0.147 0.000 1.209 18 A CA 2.435 54.603 52.037 0.218 0.000 0.639 18 A CB -1.195 18.009 19.000 0.341 0.000 0.835 18 A HN 1.517 nan 8.150 nan 0.000 0.450 19 Y N 0.782 121.096 120.300 0.024 0.000 2.403 19 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 19 Y C 2.426 178.209 175.900 -0.194 0.000 1.143 19 Y CA 1.986 60.062 58.100 -0.041 0.000 1.257 19 Y CB -0.244 38.246 38.460 0.049 0.000 0.984 19 Y HN 0.504 nan 8.280 nan 0.000 0.550 20 Q N -0.695 118.911 119.800 -0.322 0.000 2.269 20 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 20 Q C 1.837 177.746 176.000 -0.151 0.000 0.946 20 Q CA 1.606 57.190 55.803 -0.365 0.000 0.877 20 Q CB 0.177 28.648 28.738 -0.446 0.000 0.963 20 Q HN 0.754 nan 8.270 nan 0.000 0.472 21 I N -3.685 116.842 120.570 -0.072 0.000 4.433 21 I HA 0.225 4.395 4.170 -0.000 0.000 0.322 21 I C -0.057 176.089 176.117 0.049 0.000 1.284 21 I CA -0.312 61.006 61.300 0.030 0.000 1.269 21 I CB 0.430 38.476 38.000 0.076 0.000 1.219 21 I HN -0.209 nan 8.210 nan 0.000 0.436 22 E N 3.054 123.282 120.200 0.046 0.000 2.324 22 E HA 0.369 4.719 4.350 -0.000 0.000 0.271 22 E C 0.066 176.654 176.600 -0.021 0.000 1.028 22 E CA -0.092 56.343 56.400 0.058 0.000 0.890 22 E CB 1.024 30.780 29.700 0.092 0.000 1.004 22 E HN 0.496 nan 8.360 nan 0.000 0.431 23 G N 2.086 110.887 108.800 0.001 0.000 3.428 23 G HA2 0.483 4.443 3.960 -0.000 0.000 0.344 23 G HA3 0.483 4.443 3.960 -0.000 0.000 0.344 23 G C -0.113 174.772 174.900 -0.025 0.000 1.256 23 G CA -0.251 44.848 45.100 -0.003 0.000 1.209 23 G HN 0.482 nan 8.290 nan 0.000 0.470 24 A N 2.044 124.808 122.820 -0.094 0.000 2.942 24 A HA 0.299 4.619 4.320 -0.000 0.000 0.229 24 A C 0.373 177.855 177.584 -0.169 0.000 1.326 24 A CA -0.270 51.666 52.037 -0.168 0.000 1.355 24 A CB -1.019 17.645 19.000 -0.559 0.000 1.231 24 A HN 1.119 nan 8.150 nan 0.000 0.851 25 Y N -0.245 119.980 120.300 -0.125 0.000 2.384 25 Y HA -0.077 4.473 4.550 0.000 0.000 0.289 25 Y C 1.284 177.161 175.900 -0.037 0.000 1.152 25 Y CA 2.417 60.492 58.100 -0.041 0.000 1.258 25 Y CB -0.124 38.379 38.460 0.072 0.000 0.979 25 Y HN 0.474 nan 8.280 nan 0.000 0.549 26 Q N 0.270 119.713 119.800 -0.596 0.000 2.189 26 Q HA 0.139 4.479 4.340 -0.000 0.000 0.223 26 Q C -0.162 175.670 176.000 -0.279 0.000 0.828 26 Q CA -0.164 55.333 55.803 -0.510 0.000 0.967 26 Q CB 0.721 29.072 28.738 -0.645 0.000 1.139 26 Q HN 0.537 nan 8.270 nan 0.000 0.497 27 E N 1.330 121.367 120.200 -0.271 0.000 2.366 27 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 27 E C -0.622 175.861 176.600 -0.195 0.000 1.051 27 E CA -0.186 56.086 56.400 -0.213 0.000 0.884 27 E CB 0.503 30.058 29.700 -0.242 0.000 1.006 27 E HN 0.076 nan 8.360 nan 0.000 0.417 28 D N 2.796 123.156 120.400 -0.066 0.000 2.708 28 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 28 D C 0.602 176.897 176.300 -0.008 0.000 1.146 28 D CA 1.394 55.396 54.000 0.003 0.000 0.662 28 D CB -1.596 39.260 40.800 0.092 0.000 1.059 28 D HN 0.876 nan 8.370 nan 0.000 0.428 29 G N 0.004 108.786 108.800 -0.031 0.000 2.155 29 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.257 29 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.257 29 G C 0.410 175.297 174.900 -0.021 0.000 0.983 29 G CA 0.527 45.615 45.100 -0.019 0.000 0.676 29 G HN 0.702 nan 8.290 nan 0.000 0.528 30 R N 0.717 121.184 120.500 -0.054 0.000 2.522 30 R HA 0.418 4.758 4.340 -0.000 0.000 0.284 30 R C 1.112 177.398 176.300 -0.023 0.000 1.032 30 R CA 0.608 56.691 56.100 -0.029 0.000 1.049 30 R CB -0.034 30.224 30.300 -0.069 0.000 0.956 30 R HN 0.343 nan 8.270 nan 0.000 0.422 31 G N 3.530 112.336 108.800 0.010 0.000 2.502 31 G HA2 0.373 4.333 3.960 -0.000 0.000 0.305 31 G HA3 0.373 4.333 3.960 -0.000 0.000 0.305 31 G C -0.428 174.486 174.900 0.024 0.000 1.190 31 G CA -0.917 44.184 45.100 0.003 0.000 0.933 31 G HN 0.514 nan 8.290 nan 0.000 0.503 32 L N 0.715 121.955 121.223 0.028 0.000 2.395 32 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 32 L C 1.074 177.950 176.870 0.011 0.000 1.133 32 L CA -0.444 54.435 54.840 0.064 0.000 0.812 32 L CB 1.368 43.478 42.059 0.084 0.000 1.125 32 L HN 0.655 nan 8.230 nan 0.000 0.452 33 S N 1.942 117.653 115.700 0.018 0.000 2.718 33 S HA 0.418 4.888 4.470 -0.000 0.000 0.300 33 S C 1.047 175.626 174.600 -0.034 0.000 1.117 33 S CA -0.865 57.325 58.200 -0.016 0.000 1.002 33 S CB 1.272 64.488 63.200 0.027 0.000 1.092 33 S HN 0.622 nan 8.310 nan 0.000 0.542 34 I N -2.872 117.673 120.570 -0.041 0.000 2.567 34 I HA 0.035 4.205 4.170 -0.000 0.000 0.257 34 I C 1.642 177.661 176.117 -0.162 0.000 1.184 34 I CA 0.921 62.158 61.300 -0.105 0.000 1.451 34 I CB -0.379 37.536 38.000 -0.142 0.000 1.089 34 I HN 0.635 nan 8.210 nan 0.000 0.441 35 W N 2.172 123.380 121.300 -0.154 0.000 2.476 35 W HA -0.035 4.625 4.660 -0.000 0.000 0.281 35 W C 1.951 178.282 176.519 -0.314 0.000 1.230 35 W CA 1.109 58.332 57.345 -0.203 0.000 1.287 35 W CB -0.048 29.200 29.460 -0.353 0.000 1.108 35 W HN 0.163 nan 8.180 nan 0.000 0.567 36 D N -0.946 119.341 120.400 -0.189 0.000 2.084 36 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 36 D C 2.119 178.194 176.300 -0.374 0.000 0.985 36 D CA 2.270 56.099 54.000 -0.285 0.000 0.826 36 D CB -0.657 40.112 40.800 -0.051 0.000 0.978 36 D HN -0.092 nan 8.370 nan 0.000 0.456 37 T N 0.222 114.711 114.554 -0.108 0.000 2.665 37 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 37 T C 1.641 176.359 174.700 0.030 0.000 1.035 37 T CA 0.880 62.977 62.100 -0.006 0.000 1.151 37 T CB -0.529 68.343 68.868 0.006 0.000 0.862 37 T HN 0.088 nan 8.240 nan 0.000 0.438 38 F N 2.061 121.902 119.950 -0.180 0.000 2.102 38 F HA 0.012 4.538 4.527 -0.000 0.000 0.298 38 F C 2.511 178.293 175.800 -0.030 0.000 1.105 38 F CA 0.978 58.861 58.000 -0.196 0.000 1.239 38 F CB -0.770 37.917 39.000 -0.521 0.000 0.991 38 F HN 0.146 nan 8.300 nan 0.000 0.474 39 A N -1.263 121.645 122.820 0.147 0.000 2.015 39 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 39 A C 1.602 179.264 177.584 0.131 0.000 1.163 39 A CA 1.557 53.707 52.037 0.188 0.000 0.646 39 A CB -1.034 18.155 19.000 0.315 0.000 0.806 39 A HN 0.554 nan 8.150 nan 0.000 0.448 40 H N -0.124 118.974 119.070 0.046 0.000 2.547 40 H HA 0.128 4.684 4.556 -0.000 0.000 0.266 40 H C -0.183 175.130 175.328 -0.025 0.000 0.988 40 H CA 0.534 56.588 56.048 0.009 0.000 1.147 40 H CB -0.353 29.426 29.762 0.027 0.000 1.365 40 H HN 0.251 nan 8.280 nan 0.000 0.589 41 T N 3.229 117.801 114.554 0.030 0.000 2.767 41 T HA 0.265 4.615 4.350 -0.000 0.000 0.288 41 T C -2.394 172.259 174.700 -0.079 0.000 0.963 41 T CA -1.495 60.578 62.100 -0.045 0.000 1.019 41 T CB 1.830 70.626 68.868 -0.120 0.000 0.923 41 T HN -0.021 nan 8.240 nan 0.000 0.468 42 P HA 0.233 nan 4.420 nan 0.000 0.265 42 P C 1.088 178.346 177.300 -0.070 0.000 1.193 42 P CA 0.849 63.921 63.100 -0.048 0.000 0.765 42 P CB 0.348 32.029 31.700 -0.032 0.000 0.823 43 G N 2.566 111.329 108.800 -0.063 0.000 2.199 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 43 G C 1.205 176.051 174.900 -0.089 0.000 0.982 43 G CA 0.048 45.116 45.100 -0.054 0.000 0.632 43 G HN 0.456 nan 8.290 nan 0.000 0.529 44 K N -0.367 119.908 120.400 -0.209 0.000 2.166 44 K HA 0.391 4.711 4.320 -0.000 0.000 0.201 44 K C 0.998 177.497 176.600 -0.169 0.000 1.052 44 K CA 0.897 56.926 56.287 -0.430 0.000 0.969 44 K CB 0.335 32.121 32.500 -1.190 0.000 0.761 44 K HN 0.435 nan 8.250 nan 0.000 0.459 45 V N 1.817 121.725 119.914 -0.011 0.000 2.656 45 V HA 0.229 4.349 4.120 -0.000 0.000 0.307 45 V C -0.532 175.679 176.094 0.195 0.000 1.051 45 V CA -1.304 61.121 62.300 0.209 0.000 0.893 45 V CB 1.746 33.792 31.823 0.372 0.000 0.999 45 V HN 0.110 nan 8.190 nan 0.000 0.426 46 F N 5.079 125.097 119.950 0.114 0.000 2.612 46 F HA 0.040 4.567 4.527 0.000 0.000 0.389 46 F C 1.474 177.330 175.800 0.094 0.000 1.055 46 F CA 1.522 59.575 58.000 0.087 0.000 1.232 46 F CB -0.334 38.708 39.000 0.071 0.000 1.044 46 F HN 0.880 nan 8.300 nan 0.000 0.560 47 N N 3.489 121.707 118.700 -0.804 0.000 2.778 47 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 47 N C 0.949 176.345 175.510 -0.190 0.000 1.069 47 N CA 0.758 53.437 53.050 -0.620 0.000 0.831 47 N CB -1.291 36.762 38.487 -0.722 0.000 1.142 47 N HN 1.498 nan 8.380 nan 0.000 0.573 48 G N -0.132 108.624 108.800 -0.074 0.000 2.153 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 48 G C -0.198 174.761 174.900 0.098 0.000 0.994 48 G CA 0.607 45.717 45.100 0.017 0.000 0.698 48 G HN 0.636 nan 8.290 nan 0.000 0.521 49 D N 0.722 121.222 120.400 0.168 0.000 2.400 49 D HA 0.468 5.108 4.640 -0.000 0.000 0.238 49 D C 0.870 177.353 176.300 0.305 0.000 1.157 49 D CA 0.962 55.134 54.000 0.286 0.000 0.889 49 D CB 0.708 41.743 40.800 0.391 0.000 1.199 49 D HN 0.760 nan 8.370 nan 0.000 0.436 50 N N -2.585 116.175 118.700 0.101 0.000 2.934 50 N HA 0.428 5.168 4.740 -0.000 0.000 0.253 50 N C 0.110 175.159 175.510 -0.769 0.000 1.466 50 N CA -1.033 51.832 53.050 -0.309 0.000 0.858 50 N CB 0.717 39.196 38.487 -0.013 0.000 1.459 50 N HN 0.185 nan 8.380 nan 0.000 0.532 51 G N -0.819 107.343 108.800 -1.064 0.000 3.383 51 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.251 51 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.251 51 G C 0.158 174.681 174.900 -0.628 0.000 1.203 51 G CA -0.301 44.068 45.100 -1.219 0.000 0.852 51 G HN 0.524 nan 8.290 nan 0.000 0.531 52 N N 0.367 118.800 118.700 -0.445 0.000 2.094 52 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 52 N C 2.019 177.468 175.510 -0.102 0.000 1.023 52 N CA 1.401 54.198 53.050 -0.421 0.000 0.857 52 N CB -0.000 38.217 38.487 -0.450 0.000 1.013 52 N HN 0.286 nan 8.380 nan 0.000 0.426 53 V N -0.569 119.280 119.914 -0.109 0.000 2.911 53 V HA 0.337 4.457 4.120 -0.000 0.000 0.237 53 V C 0.418 176.492 176.094 -0.034 0.000 1.156 53 V CA 0.283 62.565 62.300 -0.031 0.000 1.180 53 V CB -0.768 31.043 31.823 -0.020 0.000 0.932 53 V HN 0.280 nan 8.190 nan 0.000 0.483 54 A N -0.271 122.513 122.820 -0.059 0.000 1.633 54 A HA -0.307 4.013 4.320 -0.000 0.000 0.227 54 A C 1.404 179.071 177.584 0.138 0.000 1.186 54 A CA 0.806 52.881 52.037 0.063 0.000 0.751 54 A CB -1.727 17.257 19.000 -0.027 0.000 1.172 54 A HN 1.209 nan 8.150 nan 0.000 0.257 55 C N -0.598 118.851 119.300 0.248 0.000 5.809 55 C HA -0.290 4.169 4.460 -0.000 0.000 0.315 55 C C 1.056 176.112 174.990 0.110 0.000 2.330 55 C CA 1.922 61.051 59.018 0.185 0.000 2.087 55 C CB -2.036 25.806 27.740 0.170 0.000 3.097 55 C HN 2.241 nan 8.230 nan 0.000 0.339 56 D N -0.078 120.384 120.400 0.104 0.000 2.837 56 D HA -0.171 4.469 4.640 -0.000 0.000 0.230 56 D C 0.782 177.162 176.300 0.133 0.000 1.152 56 D CA 1.071 55.148 54.000 0.129 0.000 0.736 56 D CB -1.028 39.870 40.800 0.164 0.000 1.084 56 D HN 0.734 nan 8.370 nan 0.000 0.429 57 S N -1.136 114.638 115.700 0.124 0.000 2.507 57 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 57 S C 1.348 176.079 174.600 0.219 0.000 0.988 57 S CA 0.576 58.877 58.200 0.169 0.000 0.944 57 S CB -0.226 63.082 63.200 0.179 0.000 0.762 57 S HN 0.595 nan 8.310 nan 0.000 0.526 58 Y N 1.618 121.859 120.300 -0.099 0.000 2.333 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 58 Y C 1.807 177.593 175.900 -0.189 0.000 1.144 58 Y CA 1.592 59.435 58.100 -0.427 0.000 1.228 58 Y CB -0.157 37.857 38.460 -0.743 0.000 0.985 58 Y HN 0.456 nan 8.280 nan 0.000 0.542 59 H N -2.289 116.890 119.070 0.182 0.000 2.681 59 H HA 0.306 4.862 4.556 -0.000 0.000 0.268 59 H C 1.335 176.670 175.328 0.013 0.000 0.967 59 H CA 0.145 56.260 56.048 0.112 0.000 1.233 59 H CB 0.364 30.181 29.762 0.091 0.000 1.445 59 H HN 0.029 nan 8.280 nan 0.000 0.494 60 R N 1.135 121.717 120.500 0.137 0.000 2.427 60 R HA 0.037 4.377 4.340 -0.000 0.000 0.262 60 R C 0.708 176.964 176.300 -0.073 0.000 0.943 60 R CA -0.061 56.032 56.100 -0.012 0.000 1.081 60 R CB -0.048 30.263 30.300 0.019 0.000 1.166 60 R HN 0.486 nan 8.270 nan 0.000 0.534 61 Y N 0.278 120.586 120.300 0.012 0.000 2.256 61 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 61 Y C 1.371 177.230 175.900 -0.068 0.000 1.155 61 Y CA 1.001 59.083 58.100 -0.030 0.000 1.203 61 Y CB -0.427 38.013 38.460 -0.033 0.000 0.980 61 Y HN 0.003 nan 8.280 nan 0.000 0.530 62 E N 0.619 120.396 120.200 -0.705 0.000 2.077 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 62 E C 2.133 178.611 176.600 -0.203 0.000 0.989 62 E CA 1.361 57.512 56.400 -0.415 0.000 0.800 62 E CB -0.194 29.223 29.700 -0.472 0.000 0.746 62 E HN 0.763 nan 8.360 nan 0.000 0.452 63 E N 0.958 121.046 120.200 -0.186 0.000 2.047 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 63 E C 1.473 178.016 176.600 -0.096 0.000 0.987 63 E CA 1.402 57.731 56.400 -0.118 0.000 0.799 63 E CB 0.118 29.756 29.700 -0.102 0.000 0.752 63 E HN 0.119 nan 8.360 nan 0.000 0.449 64 D N 0.694 121.039 120.400 -0.091 0.000 2.104 64 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 64 D C 2.061 178.286 176.300 -0.124 0.000 0.994 64 D CA 1.142 55.086 54.000 -0.093 0.000 0.830 64 D CB -0.284 40.468 40.800 -0.079 0.000 0.959 64 D HN 0.336 nan 8.370 nan 0.000 0.452 65 I N 0.481 120.974 120.570 -0.128 0.000 2.286 65 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 65 I C 2.593 178.660 176.117 -0.083 0.000 1.115 65 I CA 0.737 61.955 61.300 -0.136 0.000 1.392 65 I CB -0.162 37.785 38.000 -0.090 0.000 1.065 65 I HN -0.050 nan 8.210 nan 0.000 0.418 66 R N 1.493 121.953 120.500 -0.067 0.000 2.075 66 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 66 R C 2.314 178.607 176.300 -0.013 0.000 1.126 66 R CA 1.356 57.432 56.100 -0.039 0.000 0.963 66 R CB -0.186 30.087 30.300 -0.044 0.000 0.858 66 R HN 0.311 nan 8.270 nan 0.000 0.435 67 L N 1.063 122.276 121.223 -0.016 0.000 2.046 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 67 L C 2.758 179.697 176.870 0.115 0.000 1.077 67 L CA 1.650 56.517 54.840 0.044 0.000 0.747 67 L CB -0.420 41.630 42.059 -0.014 0.000 0.896 67 L HN 0.415 nan 8.230 nan 0.000 0.432 68 M N -1.310 118.300 119.600 0.018 0.000 2.419 68 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 68 M C 2.060 178.350 176.300 -0.018 0.000 1.082 68 M CA 1.422 56.721 55.300 -0.001 0.000 1.119 68 M CB -0.293 32.254 32.600 -0.088 0.000 1.398 68 M HN -0.097 nan 8.290 nan 0.000 0.453 69 K N 1.548 121.938 120.400 -0.016 0.000 2.103 69 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 69 K C 1.478 178.072 176.600 -0.010 0.000 1.052 69 K CA 1.819 58.098 56.287 -0.014 0.000 0.945 69 K CB -0.230 32.264 32.500 -0.011 0.000 0.722 69 K HN 0.600 nan 8.250 nan 0.000 0.443 70 E N -0.129 120.084 120.200 0.022 0.000 2.347 70 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 70 E C 1.493 178.077 176.600 -0.027 0.000 1.008 70 E CA 0.513 56.938 56.400 0.041 0.000 0.852 70 E CB -0.068 29.704 29.700 0.120 0.000 0.783 70 E HN 0.139 nan 8.360 nan 0.000 0.505 71 L N -0.090 121.070 121.223 -0.104 0.000 2.291 71 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 71 L C 1.396 178.089 176.870 -0.295 0.000 1.120 71 L CA 1.714 56.342 54.840 -0.353 0.000 0.799 71 L CB -0.171 41.677 42.059 -0.352 0.000 0.925 71 L HN 0.226 nan 8.230 nan 0.000 0.446 72 G N -0.487 108.210 108.800 -0.173 0.000 2.143 72 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 72 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 72 G C 0.306 175.124 174.900 -0.137 0.000 0.981 72 G CA 0.307 45.312 45.100 -0.159 0.000 0.665 72 G HN 0.288 nan 8.290 nan 0.000 0.528 73 I N 0.149 120.659 120.570 -0.101 0.000 2.836 73 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 73 I C 1.654 177.809 176.117 0.064 0.000 1.174 73 I CA -0.214 61.081 61.300 -0.007 0.000 1.405 73 I CB 0.955 38.980 38.000 0.041 0.000 1.385 73 I HN 0.163 nan 8.210 nan 0.000 0.594 74 R N 2.546 123.122 120.500 0.127 0.000 2.282 74 R HA 0.216 4.556 4.340 -0.000 0.000 0.195 74 R C -0.393 175.991 176.300 0.140 0.000 0.909 74 R CA 0.547 56.722 56.100 0.125 0.000 1.039 74 R CB 0.429 30.811 30.300 0.137 0.000 1.015 74 R HN 0.736 nan 8.270 nan 0.000 0.513 75 T N -0.559 114.093 114.554 0.164 0.000 2.900 75 T HA 0.308 4.658 4.350 -0.000 0.000 0.303 75 T C -2.119 172.747 174.700 0.276 0.000 1.142 75 T CA -0.405 61.814 62.100 0.200 0.000 1.007 75 T CB 1.931 70.892 68.868 0.155 0.000 1.156 75 T HN 0.038 nan 8.240 nan 0.000 0.490 76 Y N 2.106 122.504 120.300 0.162 0.000 2.329 76 Y HA 0.604 5.154 4.550 -0.000 0.000 0.328 76 Y C -0.409 175.658 175.900 0.279 0.000 0.992 76 Y CA -1.416 56.790 58.100 0.178 0.000 1.151 76 Y CB 1.018 39.569 38.460 0.153 0.000 1.150 76 Y HN 0.583 nan 8.280 nan 0.000 0.450 77 R N 6.816 127.196 120.500 -0.202 0.000 2.254 77 R HA 0.580 4.920 4.340 -0.000 0.000 0.318 77 R C -1.567 174.460 176.300 -0.455 0.000 1.031 77 R CA -0.253 55.699 56.100 -0.245 0.000 0.905 77 R CB 0.400 30.582 30.300 -0.196 0.000 1.050 77 R HN 0.583 nan 8.270 nan 0.000 0.456 78 F N 0.630 120.303 119.950 -0.462 0.000 2.664 78 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 78 F C -1.072 174.673 175.800 -0.092 0.000 1.108 78 F CA -1.164 56.632 58.000 -0.339 0.000 0.957 78 F CB 1.289 40.066 39.000 -0.373 0.000 1.365 78 F HN 0.439 nan 8.300 nan 0.000 0.475 79 S N 0.556 116.281 115.700 0.040 0.000 2.607 79 S HA 0.846 5.316 4.470 -0.000 0.000 0.303 79 S C -1.367 173.307 174.600 0.123 0.000 1.086 79 S CA -0.688 57.509 58.200 -0.006 0.000 0.995 79 S CB 1.699 64.976 63.200 0.129 0.000 1.084 79 S HN 0.769 nan 8.310 nan 0.000 0.507 80 V N 2.359 122.276 119.914 0.005 0.000 2.439 80 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 80 V C 0.593 176.821 176.094 0.223 0.000 1.039 80 V CA -0.644 61.581 62.300 -0.124 0.000 0.913 80 V CB 1.411 33.089 31.823 -0.241 0.000 0.983 80 V HN 1.003 nan 8.190 nan 0.000 0.460 81 S N 5.408 121.324 115.700 0.361 0.000 2.423 81 S HA 0.029 4.499 4.470 -0.000 0.000 0.302 81 S C 0.774 175.585 174.600 0.351 0.000 1.143 81 S CA -0.460 57.975 58.200 0.391 0.000 1.080 81 S CB -0.192 63.264 63.200 0.427 0.000 1.081 81 S HN 0.800 nan 8.310 nan 0.000 0.522 82 W N 7.601 128.877 121.300 -0.040 0.000 2.302 82 W HA -0.065 4.595 4.660 -0.000 0.000 0.320 82 W C -1.351 175.087 176.519 -0.136 0.000 1.241 82 W CA 1.380 58.448 57.345 -0.462 0.000 1.264 82 W CB -1.723 27.391 29.460 -0.575 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.117 nan 4.420 nan 0.000 0.239 83 P C 1.278 178.660 177.300 0.136 0.000 1.184 83 P CA 1.380 64.526 63.100 0.077 0.000 0.760 83 P CB -0.305 31.404 31.700 0.015 0.000 0.884 84 R N -0.907 119.720 120.500 0.212 0.000 2.189 84 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 84 R C 1.988 178.409 176.300 0.202 0.000 1.012 84 R CA 0.459 56.685 56.100 0.210 0.000 1.015 84 R CB -0.035 30.462 30.300 0.328 0.000 0.938 84 R HN 0.165 nan 8.270 nan 0.000 0.472 85 I N -0.490 120.217 120.570 0.227 0.000 2.429 85 I HA -0.011 4.159 4.170 -0.000 0.000 0.247 85 I C 0.393 176.369 176.117 -0.236 0.000 1.099 85 I CA 1.149 62.488 61.300 0.065 0.000 1.422 85 I CB -0.264 37.889 38.000 0.254 0.000 1.112 85 I HN -0.101 nan 8.210 nan 0.000 0.430 86 F N 1.497 121.600 119.950 0.255 0.000 2.564 86 F HA 0.387 4.914 4.527 -0.000 0.000 0.368 86 F C -1.753 174.090 175.800 0.072 0.000 1.127 86 F CA -1.962 56.150 58.000 0.187 0.000 1.170 86 F CB 0.693 39.859 39.000 0.276 0.000 1.397 86 F HN -0.155 nan 8.300 nan 0.000 0.493 87 P HA -0.170 nan 4.420 nan 0.000 0.221 87 P C 0.738 178.053 177.300 0.024 0.000 1.141 87 P CA 1.448 64.590 63.100 0.069 0.000 0.794 87 P CB 0.249 31.981 31.700 0.054 0.000 0.764 88 N N -2.867 115.866 118.700 0.054 0.000 2.250 88 N HA 0.101 4.841 4.740 -0.000 0.000 0.190 88 N C 1.537 176.991 175.510 -0.094 0.000 1.116 88 N CA 1.021 54.063 53.050 -0.013 0.000 0.881 88 N CB 0.543 39.044 38.487 0.025 0.000 1.006 88 N HN 0.141 nan 8.380 nan 0.000 0.491 89 G N 1.054 109.812 108.800 -0.070 0.000 2.812 89 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 89 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 89 G C -0.230 174.669 174.900 -0.002 0.000 1.275 89 G CA 0.309 45.269 45.100 -0.232 0.000 0.769 89 G HN 0.404 nan 8.290 nan 0.000 0.527 90 D N 1.336 121.704 120.400 -0.053 0.000 2.414 90 D HA 0.623 5.263 4.640 -0.000 0.000 0.232 90 D C 0.595 176.894 176.300 -0.001 0.000 1.070 90 D CA 1.344 55.304 54.000 -0.068 0.000 0.839 90 D CB 0.720 41.482 40.800 -0.064 0.000 1.079 90 D HN 1.045 nan 8.370 nan 0.000 0.521 91 G N 2.324 111.142 108.800 0.029 0.000 2.452 91 G HA2 0.163 4.123 3.960 -0.000 0.000 0.224 91 G HA3 0.163 4.123 3.960 -0.000 0.000 0.224 91 G C -1.380 173.714 174.900 0.323 0.000 1.208 91 G CA -0.788 44.408 45.100 0.160 0.000 0.946 91 G HN 0.331 nan 8.290 nan 0.000 0.481 92 E N 0.973 121.352 120.200 0.297 0.000 2.249 92 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 92 E C 0.249 176.988 176.600 0.232 0.000 1.016 92 E CA -0.603 55.954 56.400 0.261 0.000 0.830 92 E CB 1.890 31.673 29.700 0.139 0.000 1.081 92 E HN 0.477 nan 8.360 nan 0.000 0.395 93 V N 2.695 122.680 119.914 0.117 0.000 2.763 93 V HA -0.025 4.095 4.120 -0.000 0.000 0.306 93 V C 0.645 176.670 176.094 -0.115 0.000 1.059 93 V CA -0.389 61.762 62.300 -0.248 0.000 1.138 93 V CB 0.064 31.775 31.823 -0.187 0.000 0.940 93 V HN 0.665 nan 8.190 nan 0.000 0.489 94 N N 2.860 121.470 118.700 -0.151 0.000 2.589 94 N HA 0.163 4.903 4.740 -0.000 0.000 0.232 94 N C 0.699 176.223 175.510 0.025 0.000 1.015 94 N CA -0.379 52.658 53.050 -0.021 0.000 0.931 94 N CB 1.446 39.940 38.487 0.012 0.000 1.150 94 N HN 0.686 nan 8.380 nan 0.000 0.512 95 Q N 2.392 122.218 119.800 0.043 0.000 2.181 95 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 95 Q C 1.127 177.202 176.000 0.126 0.000 0.980 95 Q CA 1.773 57.624 55.803 0.081 0.000 0.862 95 Q CB 0.079 28.854 28.738 0.062 0.000 0.905 95 Q HN 0.730 nan 8.270 nan 0.000 0.429 96 E N -1.508 118.761 120.200 0.115 0.000 2.110 96 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 96 E C 1.725 178.449 176.600 0.207 0.000 0.988 96 E CA 1.169 57.656 56.400 0.145 0.000 0.804 96 E CB -0.497 29.275 29.700 0.120 0.000 0.745 96 E HN 0.565 nan 8.360 nan 0.000 0.458 97 G N 0.473 109.399 108.800 0.210 0.000 2.418 97 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 97 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 97 G C 1.497 176.642 174.900 0.409 0.000 1.158 97 G CA 0.532 45.814 45.100 0.303 0.000 0.771 97 G HN 0.157 nan 8.290 nan 0.000 0.545 98 L N 0.465 121.901 121.223 0.355 0.000 2.083 98 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 98 L C 2.497 179.637 176.870 0.450 0.000 1.083 98 L CA 1.049 56.148 54.840 0.431 0.000 0.752 98 L CB -0.352 41.909 42.059 0.337 0.000 0.899 98 L HN 0.105 nan 8.230 nan 0.000 0.433 99 D N -0.776 119.838 120.400 0.357 0.000 2.123 99 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 99 D C 1.857 178.266 176.300 0.182 0.000 0.992 99 D CA 1.238 55.420 54.000 0.302 0.000 0.833 99 D CB -0.234 40.675 40.800 0.181 0.000 0.954 99 D HN 0.300 nan 8.370 nan 0.000 0.455 100 Y N 0.903 121.183 120.300 -0.033 0.000 2.097 100 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 100 Y C 2.001 177.641 175.900 -0.433 0.000 1.152 100 Y CA 1.523 59.414 58.100 -0.348 0.000 1.136 100 Y CB -0.872 37.315 38.460 -0.454 0.000 0.975 100 Y HN -0.027 nan 8.280 nan 0.000 0.498 101 Y N -0.615 119.536 120.300 -0.248 0.000 2.333 101 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 101 Y C 2.515 178.324 175.900 -0.151 0.000 1.144 101 Y CA 1.849 59.724 58.100 -0.374 0.000 1.228 101 Y CB -0.934 37.380 38.460 -0.244 0.000 0.985 101 Y HN 0.347 nan 8.280 nan 0.000 0.542 102 H N -0.964 118.264 119.070 0.263 0.000 2.389 102 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 102 H C 2.225 177.547 175.328 -0.010 0.000 1.081 102 H CA 1.235 57.417 56.048 0.224 0.000 1.345 102 H CB 0.101 29.916 29.762 0.088 0.000 1.393 102 H HN 0.155 nan 8.280 nan 0.000 0.520 103 R N -0.032 120.429 120.500 -0.064 0.000 2.066 103 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 103 R C 2.263 178.385 176.300 -0.296 0.000 1.131 103 R CA 1.351 57.347 56.100 -0.172 0.000 0.955 103 R CB -0.368 29.764 30.300 -0.280 0.000 0.851 103 R HN 0.148 nan 8.270 nan 0.000 0.432 104 V N 0.615 120.156 119.914 -0.622 0.000 2.237 104 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 104 V C 2.415 178.344 176.094 -0.275 0.000 1.046 104 V CA 1.725 63.681 62.300 -0.573 0.000 1.007 104 V CB -0.439 30.865 31.823 -0.865 0.000 0.638 104 V HN 0.112 nan 8.190 nan 0.000 0.445 105 V N 0.403 120.191 119.914 -0.211 0.000 2.332 105 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 105 V C 2.281 178.395 176.094 0.032 0.000 1.055 105 V CA 2.271 64.540 62.300 -0.052 0.000 1.038 105 V CB -0.768 31.113 31.823 0.097 0.000 0.651 105 V HN 0.583 nan 8.190 nan 0.000 0.450 106 D N -0.385 120.049 120.400 0.057 0.000 2.117 106 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 106 D C 1.965 178.288 176.300 0.039 0.000 0.982 106 D CA 0.877 54.915 54.000 0.064 0.000 0.828 106 D CB -0.249 40.594 40.800 0.071 0.000 0.967 106 D HN 0.260 nan 8.370 nan 0.000 0.464 107 L N 0.744 121.982 121.223 0.026 0.000 2.046 107 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 107 L C 2.282 179.162 176.870 0.015 0.000 1.077 107 L CA 1.206 56.066 54.840 0.033 0.000 0.747 107 L CB -0.833 41.270 42.059 0.072 0.000 0.896 107 L HN 0.038 nan 8.230 nan 0.000 0.432 108 L N -0.700 120.523 121.223 0.000 0.000 1.970 108 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 108 L C 2.348 179.241 176.870 0.038 0.000 1.071 108 L CA 1.488 56.337 54.840 0.015 0.000 0.751 108 L CB -0.774 41.305 42.059 0.034 0.000 0.889 108 L HN 0.340 nan 8.230 nan 0.000 0.432 109 N N -0.060 118.666 118.700 0.044 0.000 2.149 109 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 109 N C 1.434 176.966 175.510 0.038 0.000 1.019 109 N CA 1.440 54.518 53.050 0.048 0.000 0.857 109 N CB -0.428 38.090 38.487 0.052 0.000 0.997 109 N HN 0.320 nan 8.380 nan 0.000 0.426 110 D N 0.531 120.951 120.400 0.032 0.000 2.218 110 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 110 D C 0.882 177.195 176.300 0.022 0.000 0.976 110 D CA 0.732 54.747 54.000 0.026 0.000 0.853 110 D CB -0.248 40.566 40.800 0.023 0.000 0.939 110 D HN 0.290 nan 8.370 nan 0.000 0.481 111 N N -0.299 118.415 118.700 0.022 0.000 2.268 111 N HA 0.087 4.827 4.740 -0.000 0.000 0.204 111 N C 0.939 176.465 175.510 0.027 0.000 1.124 111 N CA 0.485 53.545 53.050 0.018 0.000 0.838 111 N CB 1.227 39.717 38.487 0.006 0.000 0.994 111 N HN 0.130 nan 8.380 nan 0.000 0.489 112 G N 1.492 110.314 108.800 0.036 0.000 2.168 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 112 G C 0.033 174.971 174.900 0.062 0.000 0.997 112 G CA -0.025 45.103 45.100 0.047 0.000 0.708 112 G HN 0.345 nan 8.290 nan 0.000 0.520 113 I N 0.952 121.563 120.570 0.068 0.000 2.312 113 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 113 I C 0.448 176.642 176.117 0.128 0.000 1.008 113 I CA -0.594 60.764 61.300 0.098 0.000 1.226 113 I CB 1.163 39.214 38.000 0.086 0.000 1.371 113 I HN 0.095 nan 8.210 nan 0.000 0.468 114 E N 8.175 128.466 120.200 0.152 0.000 2.265 114 E HA 0.147 4.497 4.350 -0.000 0.000 0.272 114 E C -2.286 174.448 176.600 0.224 0.000 1.067 114 E CA -1.654 54.853 56.400 0.177 0.000 0.900 114 E CB 0.285 30.113 29.700 0.213 0.000 1.017 114 E HN 0.265 nan 8.360 nan 0.000 0.431 115 P HA -0.017 nan 4.420 nan 0.000 0.271 115 P C -1.057 176.329 177.300 0.144 0.000 1.216 115 P CA 0.186 63.449 63.100 0.272 0.000 0.776 115 P CB 0.330 32.157 31.700 0.212 0.000 0.881 116 F N 3.613 123.536 119.950 -0.044 0.000 2.532 116 F HA 0.317 4.843 4.527 -0.000 0.000 0.365 116 F C -0.509 174.984 175.800 -0.510 0.000 1.112 116 F CA -0.830 57.035 58.000 -0.224 0.000 1.082 116 F CB 0.486 39.360 39.000 -0.210 0.000 1.319 116 F HN 0.246 nan 8.300 nan 0.000 0.457 117 C N 4.401 123.364 119.300 -0.561 0.000 2.394 117 C HA 0.561 5.021 4.460 -0.000 0.000 0.362 117 C C 0.339 175.111 174.990 -0.364 0.000 1.268 117 C CA 0.034 58.558 59.018 -0.823 0.000 1.828 117 C CB -0.729 26.465 27.740 -0.910 0.000 2.442 117 C HN 0.829 nan 8.230 nan 0.000 0.549 118 T N 8.311 122.650 114.554 -0.358 0.000 2.781 118 T HA 0.225 4.575 4.350 -0.000 0.000 0.305 118 T C 1.337 176.014 174.700 -0.039 0.000 1.001 118 T CA -0.236 61.818 62.100 -0.077 0.000 0.950 118 T CB 0.846 69.728 68.868 0.023 0.000 0.955 118 T HN 0.634 nan 8.240 nan 0.000 0.471 119 L N 2.077 123.321 121.223 0.035 0.000 1.994 119 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 119 L C 0.592 177.676 176.870 0.357 0.000 1.071 119 L CA 1.246 56.126 54.840 0.067 0.000 0.745 119 L CB -0.117 41.903 42.059 -0.065 0.000 0.892 119 L HN 0.587 nan 8.230 nan 0.000 0.431 120 Y N -0.327 120.067 120.300 0.156 0.000 2.356 120 Y HA 0.260 4.810 4.550 -0.000 0.000 0.334 120 Y C -0.037 176.021 175.900 0.263 0.000 0.958 120 Y CA -0.727 57.532 58.100 0.265 0.000 1.196 120 Y CB 0.321 38.773 38.460 -0.013 0.000 1.137 120 Y HN 0.016 nan 8.280 nan 0.000 0.485 121 H N 7.023 125.979 119.070 -0.191 0.000 2.551 121 H HA 0.135 4.691 4.556 -0.000 0.000 0.238 121 H C -0.690 174.433 175.328 -0.341 0.000 1.345 121 H CA -0.351 55.533 56.048 -0.274 0.000 1.105 121 H CB -0.214 29.435 29.762 -0.188 0.000 1.805 121 H HN 0.989 nan 8.280 nan 0.000 0.553 122 W N -0.174 120.804 121.300 -0.537 0.000 1.628 122 W HA -0.229 4.431 4.660 -0.000 0.000 0.245 122 W C 0.007 176.552 176.519 0.044 0.000 0.995 122 W CA 0.757 57.979 57.345 -0.205 0.000 0.424 122 W CB -2.320 27.079 29.460 -0.102 0.000 2.004 122 W HN 0.499 nan 8.180 nan 0.000 1.271 123 D N 1.195 121.693 120.400 0.165 0.000 2.845 123 D HA 0.399 5.039 4.640 -0.000 0.000 0.235 123 D C 0.288 176.729 176.300 0.234 0.000 1.158 123 D CA -0.276 53.875 54.000 0.252 0.000 0.990 123 D CB -0.499 40.445 40.800 0.241 0.000 1.094 123 D HN 0.089 nan 8.370 nan 0.000 0.486 124 L N 0.849 122.257 121.223 0.308 0.000 2.455 124 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 124 L C -2.398 174.350 176.870 -0.202 0.000 1.174 124 L CA -1.432 53.473 54.840 0.107 0.000 0.869 124 L CB 0.365 42.529 42.059 0.174 0.000 1.130 124 L HN -0.011 nan 8.230 nan 0.000 0.474 125 P HA -0.004 nan 4.420 nan 0.000 0.264 125 P C -0.232 176.900 177.300 -0.280 0.000 1.193 125 P CA 0.065 62.925 63.100 -0.400 0.000 0.763 125 P CB 0.699 32.041 31.700 -0.596 0.000 0.810 126 Q N 4.847 124.550 119.800 -0.162 0.000 2.152 126 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 126 Q C 1.919 177.838 176.000 -0.134 0.000 0.985 126 Q CA 2.452 58.182 55.803 -0.121 0.000 0.863 126 Q CB -1.118 27.582 28.738 -0.063 0.000 0.904 126 Q HN 0.515 nan 8.270 nan 0.000 0.422 127 A N -0.007 122.727 122.820 -0.143 0.000 1.908 127 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 127 A C 2.084 179.572 177.584 -0.160 0.000 1.181 127 A CA 1.623 53.583 52.037 -0.128 0.000 0.627 127 A CB -0.758 18.172 19.000 -0.115 0.000 0.818 127 A HN 0.466 nan 8.150 nan 0.000 0.445 128 L N -1.407 119.673 121.223 -0.238 0.000 2.109 128 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 128 L C 2.804 179.538 176.870 -0.226 0.000 1.086 128 L CA 1.481 56.161 54.840 -0.268 0.000 0.760 128 L CB -0.469 41.335 42.059 -0.426 0.000 0.910 128 L HN 0.443 nan 8.230 nan 0.000 0.437 129 Q N 0.539 120.213 119.800 -0.210 0.000 2.124 129 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 129 Q C 1.682 177.613 176.000 -0.115 0.000 0.977 129 Q CA 1.704 57.414 55.803 -0.156 0.000 0.850 129 Q CB -0.137 28.521 28.738 -0.133 0.000 0.901 129 Q HN 0.365 nan 8.270 nan 0.000 0.429 130 D N -0.374 119.964 120.400 -0.105 0.000 2.182 130 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 130 D C 0.971 177.227 176.300 -0.074 0.000 0.986 130 D CA 1.436 55.390 54.000 -0.078 0.000 0.847 130 D CB -0.208 40.551 40.800 -0.068 0.000 0.942 130 D HN 0.415 nan 8.370 nan 0.000 0.467 131 A N -0.756 122.010 122.820 -0.090 0.000 2.278 131 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 131 A C 1.655 179.195 177.584 -0.074 0.000 1.213 131 A CA 0.950 52.940 52.037 -0.078 0.000 0.840 131 A CB 0.084 19.032 19.000 -0.087 0.000 0.866 131 A HN 0.257 nan 8.150 nan 0.000 0.489 132 G N -2.748 106.006 108.800 -0.078 0.000 2.229 132 G HA2 0.229 4.189 3.960 -0.000 0.000 0.189 132 G HA3 0.229 4.189 3.960 -0.000 0.000 0.189 132 G C 1.452 176.312 174.900 -0.067 0.000 1.000 132 G CA 0.497 45.562 45.100 -0.059 0.000 0.663 132 G HN 2.068 nan 8.290 nan 0.000 0.493 133 G N -0.276 108.447 108.800 -0.129 0.000 2.594 133 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.297 133 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.297 133 G C 0.882 175.680 174.900 -0.171 0.000 1.273 133 G CA 0.987 45.968 45.100 -0.199 0.000 0.974 133 G HN 1.031 nan 8.290 nan 0.000 0.552 134 W N 1.516 122.814 121.300 -0.003 0.000 2.721 134 W HA 0.258 4.918 4.660 0.000 0.000 0.245 134 W C 2.570 179.170 176.519 0.135 0.000 1.276 134 W CA 0.536 57.901 57.345 0.033 0.000 1.342 134 W CB -0.154 29.277 29.460 -0.049 0.000 1.135 134 W HN 0.695 nan 8.180 nan 0.000 0.654 135 G N -0.393 108.553 108.800 0.243 0.000 2.650 135 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.214 135 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.214 135 G C 0.418 175.483 174.900 0.275 0.000 1.136 135 G CA 0.022 45.257 45.100 0.225 0.000 0.789 135 G HN -0.012 nan 8.290 nan 0.000 0.536 136 N N 0.186 118.966 118.700 0.134 0.000 2.424 136 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 136 N C 1.220 176.656 175.510 -0.122 0.000 0.985 136 N CA -0.587 52.462 53.050 -0.002 0.000 0.921 136 N CB 1.100 39.562 38.487 -0.043 0.000 1.149 136 N HN 0.011 nan 8.380 nan 0.000 0.492 137 R N 1.803 122.138 120.500 -0.274 0.000 2.249 137 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 137 R C 1.665 177.888 176.300 -0.129 0.000 1.121 137 R CA 0.786 56.688 56.100 -0.329 0.000 0.997 137 R CB 0.084 30.208 30.300 -0.294 0.000 0.867 137 R HN 0.553 nan 8.270 nan 0.000 0.465 138 R N 0.590 121.034 120.500 -0.094 0.000 2.148 138 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 138 R C 1.175 177.443 176.300 -0.054 0.000 1.103 138 R CA 1.473 57.536 56.100 -0.061 0.000 0.983 138 R CB -0.032 30.232 30.300 -0.060 0.000 0.874 138 R HN 0.091 nan 8.270 nan 0.000 0.451 139 T N 1.196 115.690 114.554 -0.101 0.000 2.915 139 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 139 T C 1.778 176.471 174.700 -0.012 0.000 1.071 139 T CA 1.104 63.098 62.100 -0.176 0.000 1.132 139 T CB -0.060 68.529 68.868 -0.465 0.000 0.878 139 T HN 0.221 nan 8.240 nan 0.000 0.479 140 I N 1.117 121.755 120.570 0.113 0.000 2.179 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 140 I C 2.795 179.055 176.117 0.239 0.000 1.088 140 I CA 1.423 62.898 61.300 0.292 0.000 1.357 140 I CB -0.419 37.684 38.000 0.173 0.000 1.051 140 I HN 0.298 nan 8.210 nan 0.000 0.409 141 Q N 0.589 120.457 119.800 0.113 0.000 2.084 141 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 141 Q C 2.495 178.534 176.000 0.064 0.000 0.978 141 Q CA 1.733 57.577 55.803 0.069 0.000 0.844 141 Q CB -0.312 28.437 28.738 0.019 0.000 0.898 141 Q HN 0.587 nan 8.270 nan 0.000 0.426 142 A N 0.554 123.430 122.820 0.093 0.000 1.902 142 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 142 A C 1.861 179.565 177.584 0.200 0.000 1.181 142 A CA 1.171 53.287 52.037 0.131 0.000 0.623 142 A CB -0.745 18.370 19.000 0.192 0.000 0.818 142 A HN 0.434 nan 8.150 nan 0.000 0.443 143 F N 0.663 120.702 119.950 0.148 0.000 2.146 143 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 143 F C 2.239 177.997 175.800 -0.070 0.000 1.096 143 F CA 1.849 59.822 58.000 -0.045 0.000 1.275 143 F CB -0.236 38.921 39.000 0.261 0.000 1.008 143 F HN 0.025 nan 8.300 nan 0.000 0.480 144 V N 0.673 120.602 119.914 0.025 0.000 2.392 144 V HA -0.350 3.769 4.120 -0.000 0.000 0.249 144 V C 2.415 178.372 176.094 -0.229 0.000 1.059 144 V CA 2.258 64.504 62.300 -0.091 0.000 1.051 144 V CB -0.966 30.881 31.823 0.039 0.000 0.658 144 V HN 0.495 nan 8.190 nan 0.000 0.455 145 Q N -0.526 119.162 119.800 -0.186 0.000 2.050 145 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 145 Q C 2.242 178.118 176.000 -0.207 0.000 0.980 145 Q CA 2.210 57.893 55.803 -0.200 0.000 0.840 145 Q CB -0.273 28.300 28.738 -0.274 0.000 0.898 145 Q HN 0.585 nan 8.270 nan 0.000 0.424 146 F N 1.081 120.734 119.950 -0.496 0.000 2.069 146 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 146 F C 2.042 177.485 175.800 -0.594 0.000 1.113 146 F CA 1.677 59.406 58.000 -0.452 0.000 1.214 146 F CB -0.974 37.402 39.000 -1.040 0.000 0.978 146 F HN 0.160 nan 8.300 nan 0.000 0.474 147 A N 0.229 122.348 122.820 -1.168 0.000 1.883 147 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 147 A C 2.186 178.940 177.584 -1.385 0.000 1.186 147 A CA 1.917 53.065 52.037 -1.482 0.000 0.624 147 A CB -1.049 17.220 19.000 -1.219 0.000 0.822 147 A HN 0.583 nan 8.150 nan 0.000 0.444 148 E N -0.895 118.886 120.200 -0.699 0.000 2.058 148 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 148 E C 2.141 178.622 176.600 -0.198 0.000 0.997 148 E CA 1.715 57.927 56.400 -0.313 0.000 0.801 148 E CB -0.402 29.224 29.700 -0.124 0.000 0.746 148 E HN 0.630 nan 8.360 nan 0.000 0.450 149 T N 1.189 115.663 114.554 -0.134 0.000 2.684 149 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 149 T C 1.818 176.534 174.700 0.027 0.000 1.036 149 T CA 1.233 63.355 62.100 0.036 0.000 1.148 149 T CB -0.058 68.951 68.868 0.234 0.000 0.863 149 T HN 0.086 nan 8.240 nan 0.000 0.436 150 M N 0.279 119.793 119.600 -0.144 0.000 2.132 150 M HA 0.068 4.548 4.480 -0.000 0.000 0.263 150 M C 2.026 178.503 176.300 0.294 0.000 1.065 150 M CA 1.249 56.590 55.300 0.068 0.000 1.122 150 M CB -1.317 31.132 32.600 -0.251 0.000 1.365 150 M HN 0.203 nan 8.290 nan 0.000 0.411 151 F N 0.913 120.800 119.950 -0.104 0.000 2.134 151 F HA -0.144 4.383 4.527 0.000 0.000 0.299 151 F C 2.567 178.378 175.800 0.018 0.000 1.097 151 F CA 1.202 59.071 58.000 -0.218 0.000 1.264 151 F CB -1.199 37.589 39.000 -0.353 0.000 1.001 151 F HN 0.210 nan 8.300 nan 0.000 0.479 152 R N -0.209 120.408 120.500 0.195 0.000 2.075 152 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 152 R C 2.072 178.462 176.300 0.150 0.000 1.114 152 R CA 0.975 57.146 56.100 0.119 0.000 0.972 152 R CB -0.361 29.971 30.300 0.053 0.000 0.869 152 R HN 0.137 nan 8.270 nan 0.000 0.437 153 E N 0.244 120.538 120.200 0.156 0.000 2.077 153 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 153 E C 0.956 177.481 176.600 -0.126 0.000 0.989 153 E CA 1.243 57.654 56.400 0.019 0.000 0.800 153 E CB 0.073 29.767 29.700 -0.008 0.000 0.746 153 E HN 0.275 nan 8.360 nan 0.000 0.452 154 F N -0.259 119.883 119.950 0.320 0.000 2.684 154 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 154 F C 1.681 177.707 175.800 0.377 0.000 1.120 154 F CA -0.347 57.849 58.000 0.326 0.000 1.332 154 F CB -0.278 38.888 39.000 0.277 0.000 0.986 154 F HN 0.129 nan 8.300 nan 0.000 0.524 155 H N 0.660 119.927 119.070 0.329 0.000 2.275 155 H HA -0.246 4.310 4.556 -0.000 0.000 0.287 155 H C 2.043 177.495 175.328 0.206 0.000 1.097 155 H CA 1.927 58.114 56.048 0.231 0.000 1.169 155 H CB -0.232 29.579 29.762 0.082 0.000 1.349 155 H HN 0.385 nan 8.280 nan 0.000 0.501 156 G N -0.937 107.744 108.800 -0.198 0.000 3.284 156 G HA2 0.059 4.019 3.960 -0.000 0.000 0.236 156 G HA3 0.059 4.019 3.960 -0.000 0.000 0.236 156 G C 1.215 176.088 174.900 -0.045 0.000 1.158 156 G CA -0.225 44.719 45.100 -0.260 0.000 0.774 156 G HN 0.408 nan 8.290 nan 0.000 0.545 157 K N -0.465 119.982 120.400 0.078 0.000 2.348 157 K HA 0.328 4.648 4.320 -0.000 0.000 0.194 157 K C 0.214 176.844 176.600 0.050 0.000 1.052 157 K CA 0.302 56.656 56.287 0.110 0.000 1.004 157 K CB 0.848 33.495 32.500 0.244 0.000 0.873 157 K HN 0.239 nan 8.250 nan 0.000 0.523 158 I N 1.504 122.072 120.570 -0.002 0.000 2.465 158 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 158 I C 0.314 176.271 176.117 -0.268 0.000 1.014 158 I CA -0.529 60.600 61.300 -0.284 0.000 1.093 158 I CB 2.044 39.563 38.000 -0.802 0.000 1.267 158 I HN -0.036 nan 8.210 nan 0.000 0.431 159 Q N 3.766 123.330 119.800 -0.393 0.000 2.189 159 Q HA 0.263 4.603 4.340 -0.000 0.000 0.223 159 Q C -0.390 175.136 176.000 -0.789 0.000 0.828 159 Q CA 0.334 55.874 55.803 -0.438 0.000 0.967 159 Q CB 1.032 29.477 28.738 -0.488 0.000 1.139 159 Q HN 0.557 nan 8.270 nan 0.000 0.497 160 H N -0.964 117.740 119.070 -0.609 0.000 2.744 160 H HA 0.315 4.871 4.556 -0.000 0.000 0.339 160 H C -1.158 173.638 175.328 -0.886 0.000 1.004 160 H CA -0.457 55.063 56.048 -0.880 0.000 1.257 160 H CB 0.675 29.406 29.762 -1.719 0.000 1.552 160 H HN -0.031 nan 8.280 nan 0.000 0.522 161 W N 3.038 124.079 121.300 -0.433 0.000 2.915 161 W HA 0.594 5.254 4.660 -0.000 0.000 0.337 161 W C -0.854 175.557 176.519 -0.180 0.000 1.102 161 W CA -0.619 56.565 57.345 -0.268 0.000 1.224 161 W CB 1.672 30.997 29.460 -0.225 0.000 1.416 161 W HN 0.256 nan 8.180 nan 0.000 0.503 162 L N 2.326 123.658 121.223 0.181 0.000 2.385 162 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 162 L C 1.240 178.203 176.870 0.155 0.000 0.990 162 L CA -0.614 54.325 54.840 0.165 0.000 0.821 162 L CB 2.329 44.493 42.059 0.176 0.000 1.279 162 L HN 0.716 nan 8.230 nan 0.000 0.412 163 T N -0.375 114.285 114.554 0.177 0.000 2.668 163 T HA 0.087 4.437 4.350 -0.000 0.000 0.258 163 T C 0.404 174.986 174.700 -0.197 0.000 1.051 163 T CA 0.963 63.127 62.100 0.106 0.000 1.155 163 T CB -0.093 68.982 68.868 0.345 0.000 0.864 163 T HN 0.126 nan 8.240 nan 0.000 0.413 164 F N 1.652 121.679 119.950 0.128 0.000 2.522 164 F HA 0.509 5.036 4.527 -0.000 0.000 0.324 164 F C 0.188 176.021 175.800 0.055 0.000 1.077 164 F CA -1.487 56.564 58.000 0.086 0.000 0.944 164 F CB 1.549 40.476 39.000 -0.121 0.000 1.175 164 F HN 0.175 nan 8.300 nan 0.000 0.468 165 N N 2.380 121.221 118.700 0.234 0.000 2.417 165 N HA 0.156 4.895 4.740 -0.000 0.000 0.274 165 N C -1.135 174.506 175.510 0.219 0.000 0.987 165 N CA -0.111 52.971 53.050 0.054 0.000 0.912 165 N CB 0.902 39.157 38.487 -0.386 0.000 1.177 165 N HN 0.805 nan 8.380 nan 0.000 0.490 166 E N 1.658 121.954 120.200 0.160 0.000 2.302 166 E HA -0.148 4.202 4.350 -0.000 0.000 0.186 166 E C -2.011 174.585 176.600 -0.007 0.000 1.444 166 E CA -0.224 56.280 56.400 0.174 0.000 0.671 166 E CB -0.660 29.258 29.700 0.363 0.000 1.122 166 E HN 0.599 nan 8.360 nan 0.000 0.366 167 P HA -0.198 nan 4.420 nan 0.000 0.218 167 P C 1.168 178.121 177.300 -0.577 0.000 1.148 167 P CA 1.240 63.892 63.100 -0.748 0.000 0.822 167 P CB 0.001 30.743 31.700 -1.597 0.000 0.784 168 W N -0.294 120.770 121.300 -0.393 0.000 2.355 168 W HA -0.236 4.424 4.660 0.000 0.000 0.309 168 W C 2.113 178.569 176.519 -0.105 0.000 1.206 168 W CA 1.444 58.804 57.345 0.025 0.000 1.284 168 W CB -1.008 28.346 29.460 -0.176 0.000 1.145 168 W HN -0.073 nan 8.180 nan 0.000 0.502 169 C N 0.149 119.411 119.300 -0.064 0.000 2.446 169 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 169 C C 2.683 177.280 174.990 -0.655 0.000 1.275 169 C CA 1.217 60.002 59.018 -0.389 0.000 1.727 169 C CB -1.479 26.054 27.740 -0.346 0.000 2.010 169 C HN 0.353 nan 8.230 nan 0.000 0.486 170 I N 1.250 121.447 120.570 -0.621 0.000 2.208 170 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 170 I C 2.626 178.443 176.117 -0.501 0.000 1.097 170 I CA 1.820 62.788 61.300 -0.553 0.000 1.363 170 I CB -0.486 37.293 38.000 -0.369 0.000 1.051 170 I HN 0.336 nan 8.210 nan 0.000 0.413 171 A N 0.555 123.045 122.820 -0.550 0.000 1.864 171 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 171 A C 1.967 179.021 177.584 -0.884 0.000 1.266 171 A CA 0.878 52.501 52.037 -0.690 0.000 0.612 171 A CB -0.962 17.603 19.000 -0.725 0.000 0.940 171 A HN 0.235 nan 8.150 nan 0.000 0.463 172 F N -0.535 118.998 119.950 -0.696 0.000 2.128 172 F HA 0.010 4.537 4.527 0.000 0.000 0.295 172 F C 2.042 177.323 175.800 -0.865 0.000 1.100 172 F CA 1.079 58.570 58.000 -0.849 0.000 1.260 172 F CB -0.623 37.774 39.000 -1.005 0.000 1.009 172 F HN 0.216 nan 8.300 nan 0.000 0.476 173 L N -0.534 120.133 121.223 -0.926 0.000 2.141 173 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 173 L C 2.138 178.726 176.870 -0.470 0.000 1.094 173 L CA 1.676 56.116 54.840 -0.667 0.000 0.763 173 L CB -0.783 40.877 42.059 -0.665 0.000 0.908 173 L HN -0.010 nan 8.230 nan 0.000 0.437 174 S N -0.720 114.684 115.700 -0.495 0.000 2.439 174 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 174 S C 1.455 175.830 174.600 -0.376 0.000 1.029 174 S CA 0.679 58.627 58.200 -0.421 0.000 0.946 174 S CB -0.115 62.824 63.200 -0.436 0.000 0.797 174 S HN 0.537 nan 8.310 nan 0.000 0.504 175 N N -0.142 118.316 118.700 -0.403 0.000 2.227 175 N HA 0.245 4.985 4.740 -0.000 0.000 0.196 175 N C 1.153 176.451 175.510 -0.354 0.000 1.142 175 N CA 0.250 53.088 53.050 -0.353 0.000 0.887 175 N CB 0.506 38.775 38.487 -0.362 0.000 1.022 175 N HN 0.271 nan 8.380 nan 0.000 0.500 176 M N 0.160 119.521 119.600 -0.399 0.000 2.838 176 M HA 0.287 4.767 4.480 -0.000 0.000 0.251 176 M C 1.127 177.232 176.300 -0.325 0.000 1.393 176 M CA 1.122 56.169 55.300 -0.421 0.000 1.196 176 M CB 0.055 32.294 32.600 -0.601 0.000 1.276 176 M HN -0.117 nan 8.290 nan 0.000 0.541 177 L N -0.473 120.585 121.223 -0.274 0.000 2.529 177 L HA 0.375 4.715 4.340 -0.000 0.000 0.223 177 L C 1.347 178.155 176.870 -0.103 0.000 1.113 177 L CA 0.490 55.242 54.840 -0.148 0.000 0.861 177 L CB -0.611 41.397 42.059 -0.085 0.000 1.012 177 L HN 0.601 nan 8.230 nan 0.000 0.461 178 G N 0.303 109.015 108.800 -0.146 0.000 2.180 178 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 178 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 178 G C 0.823 175.733 174.900 0.018 0.000 0.989 178 G CA 0.607 45.658 45.100 -0.081 0.000 0.692 178 G HN 0.202 nan 8.290 nan 0.000 0.526 179 V N -0.711 119.196 119.914 -0.012 0.000 2.591 179 V HA 0.103 4.223 4.120 -0.000 0.000 0.249 179 V C 1.360 177.620 176.094 0.277 0.000 1.053 179 V CA 1.734 64.115 62.300 0.135 0.000 1.068 179 V CB -0.251 31.594 31.823 0.036 0.000 0.689 179 V HN 0.657 nan 8.190 nan 0.000 0.462 180 H N -1.428 117.493 119.070 -0.248 0.000 2.651 180 H HA 0.654 5.210 4.556 -0.000 0.000 0.353 180 H C 0.183 174.711 175.328 -1.334 0.000 1.178 180 H CA -0.648 55.073 56.048 -0.545 0.000 1.224 180 H CB 1.605 31.205 29.762 -0.269 0.000 1.702 180 H HN 0.353 nan 8.280 nan 0.000 0.550 181 A N 2.333 123.933 122.820 -2.032 0.000 2.531 181 A HA 0.039 4.359 4.320 -0.000 0.000 0.236 181 A C -1.635 175.461 177.584 -0.813 0.000 1.062 181 A CA -0.907 50.071 52.037 -1.765 0.000 0.760 181 A CB -0.128 17.764 19.000 -1.847 0.000 0.995 181 A HN 0.595 nan 8.150 nan 0.000 0.501 182 P HA 0.089 nan 4.420 nan 0.000 0.253 182 P C 0.772 177.848 177.300 -0.374 0.000 1.260 182 P CA 0.932 63.764 63.100 -0.446 0.000 0.800 182 P CB -0.085 31.475 31.700 -0.233 0.000 1.162 183 G N 0.242 108.744 108.800 -0.495 0.000 2.246 183 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 183 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 183 G C -0.129 174.709 174.900 -0.103 0.000 1.055 183 G CA -0.183 44.798 45.100 -0.198 0.000 0.851 183 G HN 0.301 nan 8.290 nan 0.000 0.500 184 L N -0.437 120.684 121.223 -0.169 0.000 2.431 184 L HA 0.792 5.132 4.340 -0.000 0.000 0.260 184 L C 1.035 177.807 176.870 -0.164 0.000 1.098 184 L CA -0.178 54.575 54.840 -0.144 0.000 0.800 184 L CB 1.702 43.666 42.059 -0.158 0.000 1.210 184 L HN 0.351 nan 8.230 nan 0.000 0.465 185 T N -1.761 112.705 114.554 -0.148 0.000 3.418 185 T HA 0.305 4.655 4.350 -0.000 0.000 0.315 185 T C -0.606 173.990 174.700 -0.173 0.000 1.447 185 T CA -0.684 61.318 62.100 -0.164 0.000 1.641 185 T CB -0.235 68.566 68.868 -0.112 0.000 0.904 185 T HN 0.524 nan 8.240 nan 0.000 0.640 186 N N 2.373 120.943 118.700 -0.216 0.000 2.519 186 N HA 0.232 4.972 4.740 -0.000 0.000 0.291 186 N C 0.499 175.845 175.510 -0.273 0.000 1.107 186 N CA -0.588 52.339 53.050 -0.206 0.000 0.904 186 N CB 2.216 40.605 38.487 -0.164 0.000 1.500 186 N HN 0.376 nan 8.380 nan 0.000 0.510 187 L N 2.403 123.454 121.223 -0.287 0.000 2.012 187 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 187 L C 2.110 178.776 176.870 -0.340 0.000 1.073 187 L CA 1.894 56.519 54.840 -0.358 0.000 0.748 187 L CB 0.003 41.881 42.059 -0.301 0.000 0.891 187 L HN 0.660 nan 8.230 nan 0.000 0.431 188 Q N -0.191 119.461 119.800 -0.246 0.000 2.061 188 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 188 Q C 2.099 177.965 176.000 -0.222 0.000 0.984 188 Q CA 2.908 58.587 55.803 -0.208 0.000 0.846 188 Q CB -0.485 28.169 28.738 -0.141 0.000 0.902 188 Q HN 0.649 nan 8.270 nan 0.000 0.421 189 T N -2.339 112.085 114.554 -0.217 0.000 2.867 189 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 189 T C 1.798 176.321 174.700 -0.295 0.000 1.057 189 T CA 1.299 63.275 62.100 -0.208 0.000 1.136 189 T CB -0.513 68.255 68.868 -0.167 0.000 0.874 189 T HN 0.311 nan 8.240 nan 0.000 0.466 190 A N 1.466 124.042 122.820 -0.407 0.000 1.898 190 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 190 A C 2.407 179.573 177.584 -0.698 0.000 1.181 190 A CA 1.350 53.004 52.037 -0.638 0.000 0.620 190 A CB -0.772 17.758 19.000 -0.784 0.000 0.819 190 A HN 0.608 nan 8.150 nan 0.000 0.442 191 I N -0.219 120.046 120.570 -0.508 0.000 2.315 191 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 191 I C 1.777 177.788 176.117 -0.176 0.000 1.117 191 I CA 1.266 62.400 61.300 -0.278 0.000 1.404 191 I CB -0.414 37.460 38.000 -0.211 0.000 1.071 191 I HN 0.245 nan 8.210 nan 0.000 0.419 192 D N 0.589 120.836 120.400 -0.255 0.000 2.097 192 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 192 D C 2.380 178.422 176.300 -0.431 0.000 0.989 192 D CA 1.150 54.935 54.000 -0.358 0.000 0.827 192 D CB -0.384 40.265 40.800 -0.252 0.000 0.966 192 D HN 0.102 nan 8.370 nan 0.000 0.456 193 V N 1.055 120.809 119.914 -0.266 0.000 2.287 193 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 193 V C 2.548 178.487 176.094 -0.257 0.000 1.053 193 V CA 2.134 64.320 62.300 -0.191 0.000 1.027 193 V CB -1.081 30.607 31.823 -0.225 0.000 0.646 193 V HN 0.262 nan 8.190 nan 0.000 0.447 194 G N -1.231 107.451 108.800 -0.196 0.000 2.418 194 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 194 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 194 G C 1.476 176.455 174.900 0.132 0.000 1.158 194 G CA 1.310 46.467 45.100 0.095 0.000 0.771 194 G HN 0.649 nan 8.290 nan 0.000 0.545 195 H N -0.133 118.930 119.070 -0.011 0.000 2.363 195 H HA 0.028 4.584 4.556 -0.000 0.000 0.301 195 H C 2.305 177.649 175.328 0.027 0.000 1.074 195 H CA 1.780 57.843 56.048 0.026 0.000 1.354 195 H CB -0.328 29.421 29.762 -0.021 0.000 1.397 195 H HN 0.594 nan 8.280 nan 0.000 0.516 196 H N -0.863 118.158 119.070 -0.082 0.000 2.389 196 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 196 H C 2.124 177.297 175.328 -0.258 0.000 1.081 196 H CA 0.906 56.900 56.048 -0.090 0.000 1.345 196 H CB 0.162 30.011 29.762 0.145 0.000 1.393 196 H HN 0.381 nan 8.280 nan 0.000 0.520 197 L N -0.177 120.749 121.223 -0.495 0.000 2.141 197 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 197 L C 1.806 178.198 176.870 -0.797 0.000 1.094 197 L CA 1.406 55.530 54.840 -1.193 0.000 0.763 197 L CB -0.768 40.182 42.059 -1.848 0.000 0.908 197 L HN 0.182 nan 8.230 nan 0.000 0.437 198 L N -0.772 120.197 121.223 -0.424 0.000 2.093 198 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 198 L C 2.537 179.330 176.870 -0.129 0.000 1.085 198 L CA 0.776 55.479 54.840 -0.227 0.000 0.755 198 L CB -0.419 41.544 42.059 -0.160 0.000 0.904 198 L HN 0.198 nan 8.230 nan 0.000 0.435 199 V N -0.097 119.704 119.914 -0.188 0.000 2.358 199 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 199 V C 2.742 178.848 176.094 0.020 0.000 1.047 199 V CA 1.680 63.923 62.300 -0.094 0.000 1.035 199 V CB -0.868 30.889 31.823 -0.110 0.000 0.658 199 V HN 0.461 nan 8.190 nan 0.000 0.452 200 A N -0.316 122.537 122.820 0.055 0.000 1.908 200 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 200 A C 2.266 180.017 177.584 0.278 0.000 1.181 200 A CA 2.150 54.325 52.037 0.229 0.000 0.627 200 A CB -0.961 18.205 19.000 0.277 0.000 0.818 200 A HN 0.741 nan 8.150 nan 0.000 0.445 201 H N -0.209 118.942 119.070 0.135 0.000 2.290 201 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 201 H C 2.267 177.660 175.328 0.109 0.000 1.087 201 H CA 2.105 58.273 56.048 0.200 0.000 1.291 201 H CB -0.643 29.173 29.762 0.090 0.000 1.369 201 H HN 0.373 nan 8.280 nan 0.000 0.492 202 G N 1.348 110.082 108.800 -0.111 0.000 2.446 202 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 202 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 202 G C 2.151 176.987 174.900 -0.106 0.000 1.168 202 G CA 0.889 45.891 45.100 -0.163 0.000 0.771 202 G HN 0.387 nan 8.290 nan 0.000 0.551 203 L N 0.723 121.941 121.223 -0.009 0.000 2.046 203 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 203 L C 3.211 180.111 176.870 0.050 0.000 1.077 203 L CA 1.301 56.160 54.840 0.031 0.000 0.747 203 L CB -0.415 41.688 42.059 0.074 0.000 0.896 203 L HN 0.188 nan 8.230 nan 0.000 0.432 204 S N -0.518 115.237 115.700 0.093 0.000 2.382 204 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 204 S C 2.026 176.706 174.600 0.134 0.000 1.027 204 S CA 1.135 59.429 58.200 0.158 0.000 0.991 204 S CB -0.208 63.142 63.200 0.250 0.000 0.823 204 S HN 0.172 nan 8.310 nan 0.000 0.469 205 V N 1.938 121.808 119.914 -0.073 0.000 2.358 205 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 205 V C 2.585 178.661 176.094 -0.029 0.000 1.047 205 V CA 1.455 63.672 62.300 -0.138 0.000 1.035 205 V CB -0.575 31.078 31.823 -0.283 0.000 0.658 205 V HN 0.364 nan 8.190 nan 0.000 0.452 206 R N -0.109 120.375 120.500 -0.027 0.000 2.080 206 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 206 R C 2.594 178.899 176.300 0.009 0.000 1.137 206 R CA 1.402 57.496 56.100 -0.010 0.000 0.943 206 R CB -0.416 29.878 30.300 -0.009 0.000 0.846 206 R HN 0.369 nan 8.270 nan 0.000 0.431 207 R N 0.099 120.629 120.500 0.050 0.000 2.103 207 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 207 R C 2.094 178.402 176.300 0.014 0.000 1.142 207 R CA 1.199 57.338 56.100 0.065 0.000 0.960 207 R CB -1.089 29.295 30.300 0.140 0.000 0.858 207 R HN 0.259 nan 8.270 nan 0.000 0.439 208 F N 2.087 121.899 119.950 -0.230 0.000 2.095 208 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 208 F C 2.306 177.871 175.800 -0.391 0.000 1.104 208 F CA 1.637 59.245 58.000 -0.653 0.000 1.232 208 F CB 0.058 38.520 39.000 -0.897 0.000 0.987 208 F HN -0.124 nan 8.300 nan 0.000 0.475 209 R N 0.639 121.088 120.500 -0.085 0.000 2.073 209 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 209 R C 2.110 178.321 176.300 -0.148 0.000 1.120 209 R CA 1.654 57.689 56.100 -0.108 0.000 0.967 209 R CB -1.056 29.233 30.300 -0.019 0.000 0.862 209 R HN 0.443 nan 8.270 nan 0.000 0.436 210 E N 0.776 120.910 120.200 -0.111 0.000 2.077 210 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 210 E C 1.965 178.482 176.600 -0.138 0.000 0.989 210 E CA 0.853 57.194 56.400 -0.097 0.000 0.800 210 E CB -0.118 29.546 29.700 -0.059 0.000 0.746 210 E HN 0.192 nan 8.360 nan 0.000 0.452 211 L N -0.253 120.860 121.223 -0.184 0.000 2.465 211 L HA 0.052 4.392 4.340 -0.000 0.000 0.224 211 L C 1.314 177.996 176.870 -0.314 0.000 1.145 211 L CA 0.403 55.108 54.840 -0.224 0.000 0.834 211 L CB -0.296 41.637 42.059 -0.209 0.000 0.944 211 L HN 0.313 nan 8.230 nan 0.000 0.451 212 G N 0.646 109.243 108.800 -0.338 0.000 2.221 212 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 212 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 212 G C 0.313 174.980 174.900 -0.389 0.000 1.041 212 G CA 0.382 45.290 45.100 -0.320 0.000 0.807 212 G HN 0.295 nan 8.290 nan 0.000 0.502 213 T N 0.986 115.134 114.554 -0.676 0.000 2.903 213 T HA 0.409 4.759 4.350 -0.000 0.000 0.314 213 T C 1.116 175.539 174.700 -0.462 0.000 1.078 213 T CA 0.532 62.275 62.100 -0.595 0.000 1.114 213 T CB 1.021 69.145 68.868 -1.240 0.000 0.987 213 T HN 0.400 nan 8.240 nan 0.000 0.548 214 S N 1.469 117.154 115.700 -0.025 0.000 2.564 214 S HA 0.530 5.000 4.470 -0.000 0.000 0.278 214 S C 1.069 175.791 174.600 0.203 0.000 1.333 214 S CA 0.251 58.441 58.200 -0.017 0.000 1.048 214 S CB 0.365 63.490 63.200 -0.124 0.000 0.900 214 S HN 1.237 nan 8.310 nan 0.000 0.505 215 G N 2.237 111.113 108.800 0.126 0.000 2.568 215 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.222 215 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.222 215 G C -0.872 174.188 174.900 0.268 0.000 1.321 215 G CA -0.108 45.079 45.100 0.145 0.000 0.893 215 G HN 0.907 nan 8.290 nan 0.000 0.569 216 Q N -1.040 118.837 119.800 0.128 0.000 2.351 216 Q HA 0.854 5.194 4.340 -0.000 0.000 0.273 216 Q C -0.546 175.370 176.000 -0.141 0.000 1.077 216 Q CA -1.130 54.697 55.803 0.040 0.000 0.843 216 Q CB 2.873 31.637 28.738 0.043 0.000 1.367 216 Q HN 1.203 nan 8.270 nan 0.000 0.449 217 I N -0.003 120.385 120.570 -0.303 0.000 2.722 217 I HA 0.779 4.949 4.170 -0.000 0.000 0.295 217 I C -1.070 174.968 176.117 -0.132 0.000 1.161 217 I CA -0.496 60.563 61.300 -0.402 0.000 1.032 217 I CB 2.199 39.547 38.000 -1.087 0.000 1.244 217 I HN 0.929 nan 8.210 nan 0.000 0.421 218 G N 6.157 114.958 108.800 0.002 0.000 2.815 218 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 218 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 218 G C -2.103 172.905 174.900 0.180 0.000 1.277 218 G CA -0.567 44.606 45.100 0.122 0.000 0.795 218 G HN 0.668 nan 8.290 nan 0.000 0.528 219 I N -0.649 120.009 120.570 0.146 0.000 2.828 219 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 219 I C -0.713 175.473 176.117 0.114 0.000 1.101 219 I CA -1.401 59.960 61.300 0.101 0.000 1.031 219 I CB 2.305 40.232 38.000 -0.122 0.000 1.231 219 I HN 0.730 nan 8.210 nan 0.000 0.427 220 A N 7.977 130.866 122.820 0.113 0.000 2.802 220 A HA 0.597 4.917 4.320 -0.000 0.000 0.344 220 A C -2.736 174.912 177.584 0.107 0.000 1.215 220 A CA -1.478 50.630 52.037 0.118 0.000 0.821 220 A CB -0.180 18.886 19.000 0.110 0.000 1.099 220 A HN 0.398 nan 8.150 nan 0.000 0.479 221 P HA 0.135 nan 4.420 nan 0.000 0.275 221 P C -0.782 176.635 177.300 0.195 0.000 1.228 221 P CA -0.296 62.883 63.100 0.132 0.000 0.786 221 P CB 0.981 32.789 31.700 0.179 0.000 0.927 222 N N 1.601 120.443 118.700 0.236 0.000 2.514 222 N HA 0.157 4.897 4.740 -0.000 0.000 0.277 222 N C -0.563 175.131 175.510 0.307 0.000 1.126 222 N CA -0.468 52.746 53.050 0.273 0.000 0.978 222 N CB 0.510 39.181 38.487 0.307 0.000 1.106 222 N HN 0.103 nan 8.380 nan 0.000 0.461 223 V N 0.858 120.916 119.914 0.241 0.000 2.481 223 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 223 V C 0.126 176.247 176.094 0.044 0.000 1.042 223 V CA -0.490 61.939 62.300 0.215 0.000 0.928 223 V CB 1.404 33.388 31.823 0.269 0.000 0.986 223 V HN 0.913 nan 8.190 nan 0.000 0.462 224 S N 5.845 121.487 115.700 -0.096 0.000 2.578 224 S HA 0.688 5.157 4.470 -0.000 0.000 0.301 224 S C -1.406 173.232 174.600 0.063 0.000 1.091 224 S CA -0.580 57.415 58.200 -0.342 0.000 1.032 224 S CB 1.244 63.916 63.200 -0.881 0.000 1.064 224 S HN 0.779 nan 8.310 nan 0.000 0.508 225 W N 3.258 124.446 121.300 -0.187 0.000 3.326 225 W HA 0.578 5.238 4.660 -0.000 0.000 0.333 225 W C -1.560 174.892 176.519 -0.112 0.000 1.108 225 W CA -0.656 56.621 57.345 -0.113 0.000 1.245 225 W CB 1.517 30.997 29.460 0.033 0.000 1.331 225 W HN 0.907 nan 8.180 nan 0.000 0.464 226 A N 4.247 126.585 122.820 -0.804 0.000 2.414 226 A HA 0.795 5.115 4.320 -0.000 0.000 0.306 226 A C -2.028 175.152 177.584 -0.674 0.000 1.054 226 A CA -0.520 51.188 52.037 -0.548 0.000 0.724 226 A CB 2.186 20.949 19.000 -0.395 0.000 1.267 226 A HN 0.289 nan 8.150 nan 0.000 0.418 227 V N 3.884 123.586 119.914 -0.354 0.000 2.555 227 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 227 V C -2.227 173.791 176.094 -0.127 0.000 1.038 227 V CA -1.811 60.348 62.300 -0.235 0.000 0.887 227 V CB 2.444 34.215 31.823 -0.086 0.000 0.991 227 V HN 0.861 nan 8.190 nan 0.000 0.434 228 P HA 0.081 nan 4.420 nan 0.000 0.275 228 P C -0.142 177.175 177.300 0.029 0.000 1.227 228 P CA 0.022 63.102 63.100 -0.034 0.000 0.781 228 P CB 1.018 32.688 31.700 -0.050 0.000 0.906 229 Y N 3.101 123.376 120.300 -0.043 0.000 2.133 229 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 229 Y C 1.476 177.366 175.900 -0.016 0.000 1.134 229 Y CA 2.023 60.109 58.100 -0.024 0.000 1.133 229 Y CB -0.159 38.291 38.460 -0.017 0.000 0.987 229 Y HN 0.475 nan 8.280 nan 0.000 0.502 230 S N -1.742 113.994 115.700 0.060 0.000 2.747 230 S HA 0.261 4.731 4.470 -0.000 0.000 0.300 230 S C 0.769 175.357 174.600 -0.020 0.000 1.121 230 S CA -0.105 58.084 58.200 -0.019 0.000 0.995 230 S CB 1.195 64.435 63.200 0.067 0.000 1.113 230 S HN 0.330 nan 8.310 nan 0.000 0.547 231 T N -1.015 113.521 114.554 -0.030 0.000 3.219 231 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 231 T C 0.857 175.545 174.700 -0.021 0.000 1.099 231 T CA 0.105 62.187 62.100 -0.031 0.000 0.988 231 T CB -1.125 67.723 68.868 -0.034 0.000 0.999 231 T HN 0.844 nan 8.240 nan 0.000 0.550 232 S N 0.552 116.249 115.700 -0.004 0.000 2.579 232 S HA 0.208 4.678 4.470 -0.000 0.000 0.275 232 S C 1.092 175.677 174.600 -0.026 0.000 1.345 232 S CA -0.499 57.699 58.200 -0.004 0.000 1.031 232 S CB 1.291 64.505 63.200 0.023 0.000 0.892 232 S HN 0.175 nan 8.310 nan 0.000 0.529 233 E N 1.264 121.439 120.200 -0.041 0.000 2.110 233 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 233 E C 2.112 178.658 176.600 -0.090 0.000 0.988 233 E CA 1.882 58.242 56.400 -0.067 0.000 0.804 233 E CB -0.263 29.396 29.700 -0.068 0.000 0.745 233 E HN 0.942 nan 8.360 nan 0.000 0.458 234 E N -0.151 119.993 120.200 -0.093 0.000 2.072 234 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 234 E C 1.212 177.784 176.600 -0.047 0.000 0.985 234 E CA 1.386 57.694 56.400 -0.154 0.000 0.801 234 E CB -0.243 29.317 29.700 -0.234 0.000 0.750 234 E HN 0.111 nan 8.360 nan 0.000 0.452 235 D N 1.266 121.678 120.400 0.020 0.000 2.144 235 D HA -0.124 4.515 4.640 -0.000 0.000 0.200 235 D C 1.790 178.067 176.300 -0.037 0.000 0.978 235 D CA 1.121 55.145 54.000 0.040 0.000 0.833 235 D CB -0.139 40.697 40.800 0.060 0.000 0.961 235 D HN 0.223 nan 8.370 nan 0.000 0.470 236 K N 0.551 120.912 120.400 -0.065 0.000 2.057 236 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 236 K C 1.952 178.468 176.600 -0.140 0.000 1.049 236 K CA 1.245 57.469 56.287 -0.106 0.000 0.931 236 K CB -0.011 32.430 32.500 -0.097 0.000 0.714 236 K HN 0.034 nan 8.250 nan 0.000 0.440 237 A N 1.057 123.795 122.820 -0.137 0.000 1.898 237 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 237 A C 2.335 179.820 177.584 -0.164 0.000 1.181 237 A CA 1.727 53.667 52.037 -0.161 0.000 0.620 237 A CB -0.809 18.095 19.000 -0.160 0.000 0.819 237 A HN 0.476 nan 8.150 nan 0.000 0.442 238 A N -0.915 121.827 122.820 -0.129 0.000 1.908 238 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 238 A C 2.282 179.757 177.584 -0.182 0.000 1.181 238 A CA 1.829 53.790 52.037 -0.128 0.000 0.627 238 A CB -1.268 17.736 19.000 0.007 0.000 0.818 238 A HN 0.612 nan 8.150 nan 0.000 0.445 239 C N -1.261 117.929 119.300 -0.182 0.000 2.450 239 C HA 0.176 4.636 4.460 -0.000 0.000 0.279 239 C C 3.286 178.117 174.990 -0.266 0.000 1.335 239 C CA 0.458 59.323 59.018 -0.254 0.000 1.749 239 C CB -1.281 26.284 27.740 -0.291 0.000 1.963 239 C HN 0.711 nan 8.230 nan 0.000 0.501 240 A N 0.869 123.570 122.820 -0.199 0.000 1.902 240 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 240 A C 2.256 179.882 177.584 0.070 0.000 1.181 240 A CA 1.315 53.286 52.037 -0.111 0.000 0.623 240 A CB -0.494 18.376 19.000 -0.215 0.000 0.818 240 A HN 0.646 nan 8.150 nan 0.000 0.443 241 R N -0.992 119.502 120.500 -0.011 0.000 2.073 241 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 241 R C 2.320 178.465 176.300 -0.259 0.000 1.134 241 R CA 1.861 57.830 56.100 -0.217 0.000 0.952 241 R CB -0.883 29.077 30.300 -0.567 0.000 0.850 241 R HN 0.521 nan 8.270 nan 0.000 0.433 242 T N 1.465 115.864 114.554 -0.259 0.000 2.684 242 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 242 T C 1.947 176.523 174.700 -0.207 0.000 1.036 242 T CA 1.313 63.261 62.100 -0.253 0.000 1.148 242 T CB -0.154 68.548 68.868 -0.276 0.000 0.863 242 T HN 0.141 nan 8.240 nan 0.000 0.436 243 I N 0.834 121.279 120.570 -0.208 0.000 2.163 243 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 243 I C 2.723 178.872 176.117 0.053 0.000 1.081 243 I CA 1.011 62.215 61.300 -0.160 0.000 1.353 243 I CB -0.367 37.433 38.000 -0.333 0.000 1.054 243 I HN 0.156 nan 8.210 nan 0.000 0.407 244 S N 0.767 116.546 115.700 0.131 0.000 2.399 244 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 244 S C 1.884 176.636 174.600 0.254 0.000 1.022 244 S CA 1.135 59.504 58.200 0.283 0.000 0.983 244 S CB -0.360 63.093 63.200 0.421 0.000 0.803 244 S HN 0.265 nan 8.310 nan 0.000 0.480 245 L N 0.931 122.205 121.223 0.086 0.000 2.141 245 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 245 L C 1.868 178.967 176.870 0.381 0.000 1.094 245 L CA 1.838 56.714 54.840 0.060 0.000 0.763 245 L CB -0.588 41.352 42.059 -0.199 0.000 0.908 245 L HN 0.245 nan 8.230 nan 0.000 0.437 246 H N -1.704 117.462 119.070 0.158 0.000 2.333 246 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 246 H C 2.298 177.916 175.328 0.484 0.000 1.075 246 H CA 1.757 57.934 56.048 0.215 0.000 1.348 246 H CB 0.117 29.790 29.762 -0.149 0.000 1.393 246 H HN 0.528 nan 8.280 nan 0.000 0.509 247 S N -0.793 115.227 115.700 0.533 0.000 2.738 247 S HA -0.036 4.434 4.470 -0.000 0.000 0.216 247 S C 1.690 176.593 174.600 0.504 0.000 0.968 247 S CA 0.297 58.807 58.200 0.516 0.000 0.879 247 S CB -0.059 63.420 63.200 0.466 0.000 0.837 247 S HN 0.234 nan 8.310 nan 0.000 0.622 248 D N 0.570 121.270 120.400 0.500 0.000 2.190 248 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 248 D C 1.377 177.866 176.300 0.314 0.000 0.992 248 D CA 1.036 55.310 54.000 0.457 0.000 0.854 248 D CB -0.336 40.755 40.800 0.486 0.000 0.936 248 D HN 0.515 nan 8.370 nan 0.000 0.462 249 W N 0.256 121.623 121.300 0.113 0.000 2.350 249 W HA -0.157 4.503 4.660 -0.000 0.000 0.289 249 W C 1.703 178.029 176.519 -0.321 0.000 1.215 249 W CA 1.057 58.346 57.345 -0.093 0.000 1.236 249 W CB -0.353 28.969 29.460 -0.230 0.000 1.130 249 W HN -0.058 nan 8.180 nan 0.000 0.541 250 F N -2.131 117.956 119.950 0.228 0.000 2.559 250 F HA 0.133 4.660 4.527 -0.000 0.000 0.286 250 F C 1.928 177.666 175.800 -0.103 0.000 1.108 250 F CA 0.542 58.552 58.000 0.016 0.000 1.436 250 F CB -0.828 38.224 39.000 0.087 0.000 1.130 250 F HN -0.325 nan 8.300 nan 0.000 0.584 251 L N -0.329 120.961 121.223 0.113 0.000 2.270 251 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 251 L C 2.421 179.164 176.870 -0.210 0.000 1.104 251 L CA 0.904 55.689 54.840 -0.093 0.000 0.804 251 L CB -0.484 41.443 42.059 -0.221 0.000 0.937 251 L HN 0.205 nan 8.230 nan 0.000 0.450 252 Q N 0.496 120.266 119.800 -0.049 0.000 2.079 252 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 252 Q C -0.547 175.395 176.000 -0.097 0.000 0.974 252 Q CA 1.502 57.333 55.803 0.047 0.000 0.840 252 Q CB -0.432 28.385 28.738 0.131 0.000 0.898 252 Q HN 0.282 nan 8.270 nan 0.000 0.430 253 P HA -0.138 nan 4.420 nan 0.000 0.216 253 P C 0.899 178.066 177.300 -0.222 0.000 1.153 253 P CA 1.187 64.071 63.100 -0.359 0.000 0.848 253 P CB 0.001 31.301 31.700 -0.666 0.000 0.787 254 I N -2.630 117.805 120.570 -0.226 0.000 2.202 254 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 254 I C 1.965 177.886 176.117 -0.328 0.000 1.091 254 I CA 1.733 62.871 61.300 -0.270 0.000 1.368 254 I CB -0.468 37.318 38.000 -0.356 0.000 1.058 254 I HN -0.035 nan 8.210 nan 0.000 0.410 255 Y N -0.045 120.161 120.300 -0.157 0.000 2.476 255 Y HA 0.021 4.571 4.550 -0.000 0.000 0.283 255 Y C 2.067 177.973 175.900 0.010 0.000 1.109 255 Y CA 0.547 58.599 58.100 -0.079 0.000 1.246 255 Y CB 0.183 38.557 38.460 -0.143 0.000 1.068 255 Y HN 0.150 nan 8.280 nan 0.000 0.552 256 Q N -1.312 118.573 119.800 0.142 0.000 2.164 256 Q HA 0.271 4.611 4.340 -0.000 0.000 0.226 256 Q C 1.057 177.083 176.000 0.044 0.000 0.813 256 Q CA 0.400 56.275 55.803 0.119 0.000 0.978 256 Q CB 1.419 30.259 28.738 0.171 0.000 1.149 256 Q HN 0.416 nan 8.270 nan 0.000 0.489 257 G N 1.796 110.590 108.800 -0.011 0.000 2.147 257 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 257 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 257 G C 0.029 174.903 174.900 -0.045 0.000 1.005 257 G CA 0.490 45.569 45.100 -0.035 0.000 0.713 257 G HN 0.460 nan 8.290 nan 0.000 0.515 258 S N -1.794 113.860 115.700 -0.077 0.000 2.567 258 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 258 S C -0.806 173.718 174.600 -0.126 0.000 1.152 258 S CA -1.170 56.999 58.200 -0.053 0.000 0.835 258 S CB 1.577 64.797 63.200 0.033 0.000 1.115 258 S HN 0.569 nan 8.310 nan 0.000 0.459 259 Y N 0.885 121.099 120.300 -0.144 0.000 2.307 259 Y HA 0.467 5.017 4.550 -0.000 0.000 0.324 259 Y C -2.339 173.515 175.900 -0.076 0.000 1.238 259 Y CA -1.841 56.090 58.100 -0.281 0.000 1.280 259 Y CB 0.670 38.869 38.460 -0.435 0.000 1.248 259 Y HN 0.422 nan 8.280 nan 0.000 0.508 260 P HA -0.051 nan 4.420 nan 0.000 0.260 260 P C 0.113 177.555 177.300 0.237 0.000 1.207 260 P CA 0.337 63.597 63.100 0.267 0.000 0.780 260 P CB 0.704 32.603 31.700 0.331 0.000 0.789 261 Q N 4.617 124.564 119.800 0.245 0.000 2.112 261 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 261 Q C 1.477 177.600 176.000 0.206 0.000 0.987 261 Q CA 2.109 58.031 55.803 0.199 0.000 0.858 261 Q CB -0.966 27.874 28.738 0.169 0.000 0.905 261 Q HN 0.558 nan 8.270 nan 0.000 0.420 262 F N -1.366 118.623 119.950 0.065 0.000 2.269 262 F HA -0.038 4.489 4.527 0.000 0.000 0.301 262 F C 1.458 177.267 175.800 0.016 0.000 1.082 262 F CA 0.958 58.979 58.000 0.035 0.000 1.360 262 F CB -0.648 38.349 39.000 -0.004 0.000 1.041 262 F HN 0.082 nan 8.300 nan 0.000 0.512 263 L N -0.305 120.492 121.223 -0.711 0.000 2.270 263 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 263 L C 2.439 179.109 176.870 -0.333 0.000 1.104 263 L CA 0.193 54.572 54.840 -0.769 0.000 0.804 263 L CB -0.295 41.304 42.059 -0.768 0.000 0.937 263 L HN 0.078 nan 8.230 nan 0.000 0.450 264 V N -0.056 119.868 119.914 0.016 0.000 2.307 264 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 264 V C 2.018 178.167 176.094 0.092 0.000 1.045 264 V CA 1.886 64.272 62.300 0.143 0.000 1.024 264 V CB -0.407 31.495 31.823 0.132 0.000 0.651 264 V HN 0.432 nan 8.190 nan 0.000 0.449 265 D N -1.062 119.379 120.400 0.068 0.000 2.117 265 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 265 D C 1.801 178.141 176.300 0.067 0.000 0.987 265 D CA 1.186 55.231 54.000 0.076 0.000 0.829 265 D CB -0.358 40.504 40.800 0.103 0.000 0.961 265 D HN 0.603 nan 8.370 nan 0.000 0.460 266 W N 0.828 122.017 121.300 -0.185 0.000 2.333 266 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 266 W C 1.630 178.095 176.519 -0.091 0.000 1.215 266 W CA 1.004 58.214 57.345 -0.225 0.000 1.278 266 W CB -0.448 28.720 29.460 -0.487 0.000 1.154 266 W HN -0.080 nan 8.180 nan 0.000 0.486 267 F N 0.993 121.009 119.950 0.109 0.000 2.234 267 F HA -0.074 4.453 4.527 0.000 0.000 0.299 267 F C 2.736 178.508 175.800 -0.047 0.000 1.087 267 F CA 1.428 59.438 58.000 0.017 0.000 1.340 267 F CB -1.720 37.311 39.000 0.052 0.000 1.031 267 F HN -0.094 nan 8.300 nan 0.000 0.500 268 A N 0.081 122.988 122.820 0.145 0.000 1.933 268 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 268 A C 2.176 179.754 177.584 -0.009 0.000 1.175 268 A CA 1.531 53.603 52.037 0.058 0.000 0.628 268 A CB -0.543 18.484 19.000 0.046 0.000 0.814 268 A HN 0.260 nan 8.150 nan 0.000 0.444 269 E N 0.010 120.169 120.200 -0.068 0.000 2.209 269 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 269 E C 1.526 178.041 176.600 -0.141 0.000 0.993 269 E CA 1.219 57.535 56.400 -0.140 0.000 0.819 269 E CB -0.297 29.238 29.700 -0.276 0.000 0.745 269 E HN 0.806 nan 8.360 nan 0.000 0.477 270 Q N -0.774 118.958 119.800 -0.114 0.000 2.246 270 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 270 Q C 0.619 176.595 176.000 -0.040 0.000 0.883 270 Q CA 0.345 56.102 55.803 -0.076 0.000 0.952 270 Q CB 0.762 29.477 28.738 -0.038 0.000 1.078 270 Q HN 0.357 nan 8.270 nan 0.000 0.493 271 G N 0.198 108.980 108.800 -0.030 0.000 2.143 271 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 271 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 271 G C -0.019 174.865 174.900 -0.026 0.000 0.991 271 G CA 0.151 45.235 45.100 -0.028 0.000 0.689 271 G HN 0.484 nan 8.290 nan 0.000 0.522 272 A N -0.244 122.572 122.820 -0.007 0.000 2.350 272 A HA 0.999 5.319 4.320 -0.000 0.000 0.324 272 A C 0.217 177.808 177.584 0.011 0.000 1.118 272 A CA 0.491 52.509 52.037 -0.031 0.000 0.783 272 A CB 1.565 20.508 19.000 -0.096 0.000 1.236 272 A HN 1.699 nan 8.150 nan 0.000 0.457 273 T N -1.108 113.432 114.554 -0.022 0.000 2.909 273 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 273 T C -0.524 174.135 174.700 -0.068 0.000 1.073 273 T CA -0.675 61.415 62.100 -0.017 0.000 0.999 273 T CB 1.026 69.881 68.868 -0.021 0.000 1.098 273 T HN 0.650 nan 8.240 nan 0.000 0.477 274 V N 3.915 123.764 119.914 -0.109 0.000 2.521 274 V HA 0.291 4.411 4.120 -0.000 0.000 0.286 274 V C -1.524 174.418 176.094 -0.254 0.000 1.034 274 V CA -1.380 60.776 62.300 -0.240 0.000 1.045 274 V CB 0.323 31.855 31.823 -0.485 0.000 0.974 274 V HN 0.835 nan 8.190 nan 0.000 0.480 275 P HA 0.262 nan 4.420 nan 0.000 0.230 275 P C -0.261 176.914 177.300 -0.209 0.000 1.791 275 P CA -0.014 63.004 63.100 -0.137 0.000 1.020 275 P CB -0.138 31.562 31.700 0.000 0.000 1.977 276 I N 1.335 121.744 120.570 -0.269 0.000 2.396 276 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 276 I C 1.002 177.136 176.117 0.030 0.000 1.056 276 I CA -0.159 61.044 61.300 -0.162 0.000 1.365 276 I CB 0.456 38.390 38.000 -0.109 0.000 1.407 276 I HN 0.088 nan 8.210 nan 0.000 0.509 277 Q N 4.260 124.139 119.800 0.132 0.000 2.205 277 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 277 Q C -0.897 175.158 176.000 0.091 0.000 0.948 277 Q CA -1.084 54.779 55.803 0.101 0.000 0.895 277 Q CB 1.504 30.311 28.738 0.114 0.000 1.249 277 Q HN 0.448 nan 8.270 nan 0.000 0.458 278 D N 0.348 120.786 120.400 0.062 0.000 2.488 278 D HA 0.117 4.756 4.640 -0.000 0.000 0.238 278 D C 1.012 177.346 176.300 0.056 0.000 1.138 278 D CA 1.532 55.563 54.000 0.052 0.000 0.873 278 D CB 0.480 41.302 40.800 0.037 0.000 1.183 278 D HN 0.821 nan 8.370 nan 0.000 0.458 279 G N 2.601 111.432 108.800 0.051 0.000 2.189 279 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 279 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 279 G C 1.013 175.945 174.900 0.054 0.000 0.975 279 G CA 0.510 45.636 45.100 0.044 0.000 0.644 279 G HN 0.495 nan 8.290 nan 0.000 0.537 280 D N 0.137 120.591 120.400 0.090 0.000 2.097 280 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 280 D C 2.700 179.048 176.300 0.080 0.000 0.989 280 D CA 1.430 55.498 54.000 0.114 0.000 0.827 280 D CB -0.174 40.787 40.800 0.268 0.000 0.966 280 D HN 0.351 nan 8.370 nan 0.000 0.456 281 M N 0.775 120.428 119.600 0.089 0.000 2.202 281 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 281 M C 1.336 177.637 176.300 0.002 0.000 1.063 281 M CA 1.136 56.457 55.300 0.035 0.000 1.097 281 M CB -0.860 31.761 32.600 0.035 0.000 1.382 281 M HN -0.024 nan 8.290 nan 0.000 0.413 282 D N 0.312 120.720 120.400 0.013 0.000 2.144 282 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 282 D C 2.209 178.505 176.300 -0.007 0.000 0.978 282 D CA 0.957 54.959 54.000 0.002 0.000 0.833 282 D CB -0.102 40.704 40.800 0.009 0.000 0.961 282 D HN 0.357 nan 8.370 nan 0.000 0.470 283 I N 0.679 121.248 120.570 -0.002 0.000 2.252 283 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 283 I C 2.293 178.396 176.117 -0.024 0.000 1.102 283 I CA 0.708 62.002 61.300 -0.010 0.000 1.385 283 I CB -0.070 37.929 38.000 -0.001 0.000 1.064 283 I HN -0.071 nan 8.210 nan 0.000 0.414 284 I N 0.630 121.184 120.570 -0.027 0.000 2.361 284 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 284 I C 2.280 178.372 176.117 -0.043 0.000 1.133 284 I CA 1.351 62.632 61.300 -0.031 0.000 1.413 284 I CB -0.714 37.235 38.000 -0.085 0.000 1.073 284 I HN 0.258 nan 8.210 nan 0.000 0.424 285 G N 0.457 109.223 108.800 -0.057 0.000 3.061 285 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.208 285 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.208 285 G C 0.466 175.322 174.900 -0.073 0.000 1.175 285 G CA -0.196 44.859 45.100 -0.075 0.000 0.812 285 G HN 0.238 nan 8.290 nan 0.000 0.523 286 E N 1.650 121.812 120.200 -0.063 0.000 2.493 286 E HA 0.148 4.498 4.350 -0.000 0.000 0.255 286 E C -2.060 174.490 176.600 -0.085 0.000 0.999 286 E CA -1.607 54.752 56.400 -0.069 0.000 0.934 286 E CB 0.338 29.985 29.700 -0.090 0.000 0.940 286 E HN 0.052 nan 8.360 nan 0.000 0.473 287 P HA -0.006 nan 4.420 nan 0.000 0.261 287 P C -0.716 176.548 177.300 -0.059 0.000 1.183 287 P CA 0.541 63.605 63.100 -0.060 0.000 0.761 287 P CB 0.127 31.817 31.700 -0.016 0.000 0.785 288 I N -0.734 119.795 120.570 -0.068 0.000 2.797 288 I HA 0.446 4.616 4.170 -0.000 0.000 0.307 288 I C 0.400 176.545 176.117 0.047 0.000 1.033 288 I CA -0.805 60.482 61.300 -0.022 0.000 1.071 288 I CB 2.058 40.061 38.000 0.005 0.000 1.255 288 I HN 0.042 nan 8.210 nan 0.000 0.445 289 D N 3.462 123.892 120.400 0.051 0.000 2.234 289 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 289 D C 0.299 176.702 176.300 0.171 0.000 0.962 289 D CA 1.685 55.743 54.000 0.098 0.000 0.855 289 D CB 0.153 40.995 40.800 0.070 0.000 0.951 289 D HN 0.641 nan 8.370 nan 0.000 0.500 290 M N -1.088 118.632 119.600 0.199 0.000 3.196 290 M HA 0.380 4.860 4.480 -0.000 0.000 0.279 290 M C -1.627 174.839 176.300 0.277 0.000 1.173 290 M CA -1.298 54.170 55.300 0.281 0.000 0.820 290 M CB 1.612 34.458 32.600 0.410 0.000 1.621 290 M HN -0.130 nan 8.290 nan 0.000 0.521 291 I N -1.503 119.252 120.570 0.308 0.000 2.865 291 I HA 1.037 5.207 4.170 -0.000 0.000 0.302 291 I C -0.403 175.886 176.117 0.288 0.000 1.140 291 I CA -0.958 60.500 61.300 0.263 0.000 1.021 291 I CB 2.412 40.556 38.000 0.239 0.000 1.233 291 I HN 0.961 nan 8.210 nan 0.000 0.427 292 G N 4.670 113.608 108.800 0.230 0.000 2.389 292 G HA2 0.671 4.631 3.960 -0.000 0.000 0.328 292 G HA3 0.671 4.631 3.960 -0.000 0.000 0.328 292 G C -0.904 174.097 174.900 0.167 0.000 1.133 292 G CA -0.534 44.683 45.100 0.195 0.000 0.891 292 G HN 0.427 nan 8.290 nan 0.000 0.485 293 I N 1.750 122.411 120.570 0.151 0.000 2.447 293 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 293 I C -1.065 175.136 176.117 0.140 0.000 1.023 293 I CA -1.333 60.061 61.300 0.157 0.000 1.083 293 I CB 1.758 39.849 38.000 0.153 0.000 1.245 293 I HN 0.289 nan 8.210 nan 0.000 0.434 294 N N 6.532 125.326 118.700 0.157 0.000 2.437 294 N HA 0.327 5.066 4.740 -0.000 0.000 0.259 294 N C -1.167 174.435 175.510 0.153 0.000 0.983 294 N CA -0.248 52.877 53.050 0.124 0.000 0.937 294 N CB 1.319 39.907 38.487 0.169 0.000 1.122 294 N HN 0.435 nan 8.380 nan 0.000 0.499 295 Y N 2.013 122.245 120.300 -0.113 0.000 2.442 295 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 295 Y C -0.711 175.041 175.900 -0.246 0.000 0.976 295 Y CA -0.516 57.553 58.100 -0.052 0.000 1.040 295 Y CB 0.992 39.484 38.460 0.053 0.000 1.228 295 Y HN 0.538 nan 8.280 nan 0.000 0.451 296 Y N 1.493 121.397 120.300 -0.660 0.000 2.731 296 Y HA 0.356 4.906 4.550 -0.000 0.000 0.269 296 Y C 0.808 176.521 175.900 -0.313 0.000 1.156 296 Y CA 0.362 58.317 58.100 -0.242 0.000 1.191 296 Y CB 0.891 39.320 38.460 -0.052 0.000 1.382 296 Y HN 0.509 nan 8.280 nan 0.000 0.477 297 S N -0.373 115.033 115.700 -0.491 0.000 2.720 297 S HA 0.730 5.200 4.470 -0.000 0.000 0.287 297 S C -1.552 172.968 174.600 -0.133 0.000 1.168 297 S CA -0.613 57.489 58.200 -0.164 0.000 0.832 297 S CB 1.552 64.706 63.200 -0.076 0.000 1.166 297 S HN 0.115 nan 8.310 nan 0.000 0.493 298 M N 2.104 121.768 119.600 0.106 0.000 2.531 298 M HA 0.562 5.042 4.480 -0.000 0.000 0.286 298 M C -1.484 174.870 176.300 0.091 0.000 1.232 298 M CA -0.365 55.056 55.300 0.201 0.000 0.877 298 M CB 2.058 34.880 32.600 0.371 0.000 1.726 298 M HN 0.869 nan 8.290 nan 0.000 0.463 299 S N 1.708 117.423 115.700 0.026 0.000 2.661 299 S HA 0.838 5.308 4.470 -0.000 0.000 0.285 299 S C -1.459 173.123 174.600 -0.029 0.000 1.138 299 S CA -0.766 57.427 58.200 -0.011 0.000 0.855 299 S CB 2.072 65.232 63.200 -0.067 0.000 1.136 299 S HN 0.491 nan 8.310 nan 0.000 0.484 300 V N 2.480 122.393 119.914 -0.002 0.000 2.378 300 V HA 0.553 4.673 4.120 -0.000 0.000 0.288 300 V C -0.857 175.238 176.094 0.002 0.000 1.016 300 V CA -0.576 61.736 62.300 0.019 0.000 0.840 300 V CB 0.875 32.760 31.823 0.104 0.000 0.994 300 V HN 0.889 nan 8.190 nan 0.000 0.431 301 N N 3.502 122.184 118.700 -0.030 0.000 2.402 301 N HA 0.837 5.577 4.740 -0.000 0.000 0.294 301 N C -0.586 174.923 175.510 -0.002 0.000 1.203 301 N CA -0.958 52.063 53.050 -0.047 0.000 0.838 301 N CB 1.945 40.371 38.487 -0.103 0.000 1.306 301 N HN 0.792 nan 8.380 nan 0.000 0.510 302 R N -0.671 119.816 120.500 -0.020 0.000 2.774 302 R HA 0.497 4.837 4.340 -0.000 0.000 0.272 302 R C -1.377 174.945 176.300 0.036 0.000 1.000 302 R CA -0.815 55.301 56.100 0.027 0.000 0.906 302 R CB 0.710 31.009 30.300 -0.003 0.000 1.227 302 R HN 0.362 nan 8.270 nan 0.000 0.468 303 F N 2.674 122.601 119.950 -0.039 0.000 2.538 303 F HA 0.360 4.887 4.527 -0.000 0.000 0.371 303 F C -0.711 175.080 175.800 -0.014 0.000 1.087 303 F CA 0.091 58.072 58.000 -0.030 0.000 1.250 303 F CB 0.752 39.745 39.000 -0.011 0.000 1.110 303 F HN 0.708 nan 8.300 nan 0.000 0.570 304 N N 7.801 125.963 118.700 -0.896 0.000 2.572 304 N HA 0.262 5.002 4.740 -0.000 0.000 0.287 304 N C -2.382 172.699 175.510 -0.715 0.000 1.136 304 N CA -1.889 50.684 53.050 -0.796 0.000 0.900 304 N CB 2.121 40.404 38.487 -0.341 0.000 1.484 304 N HN 0.261 nan 8.380 nan 0.000 0.526 305 P HA -0.087 nan 4.420 nan 0.000 0.221 305 P C 0.194 177.445 177.300 -0.081 0.000 1.145 305 P CA 1.222 64.186 63.100 -0.227 0.000 0.795 305 P CB 0.602 32.246 31.700 -0.092 0.000 0.775 306 E N -0.467 119.662 120.200 -0.117 0.000 2.474 306 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 306 E C 1.128 177.712 176.600 -0.028 0.000 1.039 306 E CA 0.001 56.373 56.400 -0.048 0.000 0.881 306 E CB -0.080 29.589 29.700 -0.053 0.000 0.970 306 E HN 0.174 nan 8.360 nan 0.000 0.486 307 A N 1.484 124.270 122.820 -0.056 0.000 3.074 307 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 307 A C 0.962 178.567 177.584 0.036 0.000 1.695 307 A CA 0.558 52.578 52.037 -0.027 0.000 1.343 307 A CB -1.020 17.933 19.000 -0.079 0.000 1.078 307 A HN 0.170 nan 8.150 nan 0.000 0.644 308 G N -0.151 108.705 108.800 0.092 0.000 2.782 308 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 308 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 308 G C 0.338 175.401 174.900 0.271 0.000 1.372 308 G CA 0.083 45.297 45.100 0.189 0.000 0.862 308 G HN 1.540 nan 8.290 nan 0.000 0.547 309 F N -1.086 118.956 119.950 0.154 0.000 2.333 309 F HA 0.290 4.817 4.527 0.000 0.000 0.300 309 F C 2.030 178.105 175.800 0.460 0.000 1.083 309 F CA 1.650 59.800 58.000 0.249 0.000 1.395 309 F CB -0.315 38.805 39.000 0.200 0.000 1.056 309 F HN 0.263 nan 8.300 nan 0.000 0.529 310 L N 0.126 121.245 121.223 -0.173 0.000 2.640 310 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 310 L C 0.579 177.422 176.870 -0.046 0.000 1.123 310 L CA 0.054 54.731 54.840 -0.272 0.000 0.900 310 L CB -0.661 41.022 42.059 -0.627 0.000 1.146 310 L HN 0.134 nan 8.230 nan 0.000 0.484 311 Q N 0.609 120.491 119.800 0.137 0.000 2.435 311 Q HA -0.214 4.126 4.340 -0.000 0.000 0.312 311 Q C 0.104 176.122 176.000 0.029 0.000 1.333 311 Q CA 0.536 56.421 55.803 0.136 0.000 0.883 311 Q CB -1.354 27.640 28.738 0.426 0.000 1.170 311 Q HN 0.289 nan 8.270 nan 0.000 0.443 312 S N 0.091 115.755 115.700 -0.060 0.000 2.756 312 S HA 0.355 4.825 4.470 -0.000 0.000 0.303 312 S C -0.928 173.618 174.600 -0.090 0.000 1.135 312 S CA -0.710 57.438 58.200 -0.085 0.000 1.066 312 S CB 1.427 64.536 63.200 -0.152 0.000 1.008 312 S HN 0.350 nan 8.310 nan 0.000 0.482 313 E N 3.438 123.583 120.200 -0.093 0.000 2.175 313 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 313 E C -0.547 176.001 176.600 -0.087 0.000 0.969 313 E CA -0.454 55.892 56.400 -0.091 0.000 0.796 313 E CB 0.926 30.558 29.700 -0.114 0.000 1.104 313 E HN 0.714 nan 8.360 nan 0.000 0.395 314 E N 5.171 125.328 120.200 -0.072 0.000 2.229 314 E HA 0.168 4.518 4.350 -0.000 0.000 0.283 314 E C -0.415 176.148 176.600 -0.061 0.000 1.030 314 E CA -0.735 55.628 56.400 -0.062 0.000 0.836 314 E CB 0.670 30.341 29.700 -0.049 0.000 1.068 314 E HN 0.420 nan 8.360 nan 0.000 0.401 315 I N 3.970 124.503 120.570 -0.061 0.000 2.396 315 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 315 I C 0.453 176.561 176.117 -0.015 0.000 0.999 315 I CA -0.305 60.947 61.300 -0.079 0.000 1.310 315 I CB 0.825 38.749 38.000 -0.127 0.000 1.404 315 I HN 0.634 nan 8.210 nan 0.000 0.496 316 N N 6.174 124.867 118.700 -0.012 0.000 2.439 316 N HA 0.105 4.845 4.740 -0.000 0.000 0.243 316 N C 0.723 176.256 175.510 0.039 0.000 1.088 316 N CA -0.505 52.558 53.050 0.023 0.000 0.940 316 N CB 0.583 39.082 38.487 0.020 0.000 1.180 316 N HN 0.419 nan 8.380 nan 0.000 0.505 317 M N 2.345 121.983 119.600 0.063 0.000 2.618 317 M HA 0.099 4.579 4.480 -0.000 0.000 0.240 317 M C 1.460 177.804 176.300 0.072 0.000 1.123 317 M CA 0.359 55.710 55.300 0.084 0.000 1.060 317 M CB -0.929 31.730 32.600 0.098 0.000 1.535 317 M HN 0.824 nan 8.290 nan 0.000 0.507 318 G N 0.894 109.731 108.800 0.062 0.000 2.179 318 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 318 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 318 G C 0.274 175.211 174.900 0.061 0.000 0.977 318 G CA -0.168 44.965 45.100 0.056 0.000 0.641 318 G HN 0.433 nan 8.290 nan 0.000 0.533 319 L N 0.997 122.263 121.223 0.073 0.000 2.461 319 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 319 L C -1.298 175.623 176.870 0.084 0.000 1.197 319 L CA -1.370 53.519 54.840 0.081 0.000 0.836 319 L CB -0.031 42.087 42.059 0.098 0.000 1.105 319 L HN -0.031 nan 8.230 nan 0.000 0.477 320 P HA 0.095 nan 4.420 nan 0.000 0.269 320 P C -0.817 176.547 177.300 0.106 0.000 1.209 320 P CA -0.183 62.965 63.100 0.080 0.000 0.776 320 P CB 0.850 32.595 31.700 0.074 0.000 0.876 321 V N -0.988 118.980 119.914 0.090 0.000 3.046 321 V HA 0.748 4.868 4.120 -0.000 0.000 0.316 321 V C 0.251 176.379 176.094 0.057 0.000 1.104 321 V CA -0.793 61.571 62.300 0.106 0.000 1.006 321 V CB 1.323 33.203 31.823 0.096 0.000 1.058 321 V HN 0.655 nan 8.190 nan 0.000 0.440 322 T N -1.294 113.283 114.554 0.038 0.000 2.732 322 T HA 0.216 4.566 4.350 -0.000 0.000 0.287 322 T C 0.555 175.158 174.700 -0.161 0.000 0.993 322 T CA 0.256 62.306 62.100 -0.084 0.000 0.966 322 T CB 0.336 69.094 68.868 -0.184 0.000 1.047 322 T HN 0.724 nan 8.240 nan 0.000 0.527 323 D N -0.466 119.793 120.400 -0.235 0.000 2.350 323 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 323 D C 1.386 177.518 176.300 -0.279 0.000 0.968 323 D CA 0.455 54.322 54.000 -0.222 0.000 0.894 323 D CB -0.177 40.500 40.800 -0.206 0.000 0.909 323 D HN 0.578 nan 8.370 nan 0.000 0.520 324 I N -0.989 119.320 120.570 -0.435 0.000 3.883 324 I HA 0.118 4.288 4.170 -0.000 0.000 0.326 324 I C 1.016 176.903 176.117 -0.383 0.000 1.283 324 I CA 0.408 61.406 61.300 -0.502 0.000 1.161 324 I CB 0.249 37.731 38.000 -0.864 0.000 1.012 324 I HN 0.085 nan 8.210 nan 0.000 0.421 325 G N 0.212 108.873 108.800 -0.231 0.000 2.141 325 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 325 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 325 G C -0.357 174.674 174.900 0.218 0.000 0.984 325 G CA -0.319 44.780 45.100 -0.001 0.000 0.660 325 G HN 0.235 nan 8.290 nan 0.000 0.525 326 W N 1.475 122.799 121.300 0.040 0.000 2.351 326 W HA 0.542 5.202 4.660 -0.000 0.000 0.311 326 W C -1.779 174.800 176.519 0.100 0.000 1.168 326 W CA -3.293 54.095 57.345 0.071 0.000 1.200 326 W CB 0.426 29.941 29.460 0.091 0.000 1.221 326 W HN 0.038 nan 8.180 nan 0.000 0.519 327 P HA 0.106 nan 4.420 nan 0.000 0.275 327 P C -0.493 176.994 177.300 0.311 0.000 1.228 327 P CA -0.074 63.175 63.100 0.248 0.000 0.786 327 P CB 1.874 33.684 31.700 0.182 0.000 0.927 328 V N 0.881 120.977 119.914 0.303 0.000 2.394 328 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 328 V C -0.354 175.890 176.094 0.250 0.000 1.031 328 V CA -0.325 62.200 62.300 0.375 0.000 0.881 328 V CB 0.680 32.778 31.823 0.458 0.000 0.982 328 V HN 0.689 nan 8.190 nan 0.000 0.451 329 E N 3.717 124.073 120.200 0.261 0.000 2.646 329 E HA 0.247 4.597 4.350 -0.000 0.000 0.336 329 E C 0.709 177.406 176.600 0.162 0.000 1.027 329 E CA 0.407 56.906 56.400 0.165 0.000 0.765 329 E CB 1.415 31.224 29.700 0.182 0.000 1.545 329 E HN 1.011 nan 8.360 nan 0.000 0.382 330 S N 3.836 119.468 115.700 -0.114 0.000 2.447 330 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 330 S C 1.850 176.337 174.600 -0.188 0.000 1.006 330 S CA 0.938 58.882 58.200 -0.427 0.000 0.957 330 S CB -0.310 62.300 63.200 -0.984 0.000 0.773 330 S HN 0.674 nan 8.310 nan 0.000 0.507 331 R N 1.478 121.933 120.500 -0.075 0.000 2.139 331 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 331 R C 2.289 178.577 176.300 -0.021 0.000 1.145 331 R CA 1.567 57.654 56.100 -0.022 0.000 0.976 331 R CB -1.638 28.679 30.300 0.029 0.000 0.866 331 R HN 0.438 nan 8.270 nan 0.000 0.449 332 G N 1.920 110.748 108.800 0.046 0.000 2.475 332 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 332 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 332 G C 1.356 175.947 174.900 -0.515 0.000 1.125 332 G CA 0.789 45.893 45.100 0.008 0.000 0.755 332 G HN 0.292 nan 8.290 nan 0.000 0.565 333 L N -0.613 120.133 121.223 -0.794 0.000 2.027 333 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 333 L C 2.480 179.110 176.870 -0.400 0.000 1.074 333 L CA 1.705 56.010 54.840 -0.893 0.000 0.745 333 L CB -0.875 40.797 42.059 -0.645 0.000 0.898 333 L HN 0.324 nan 8.230 nan 0.000 0.433 334 Y N 0.583 120.680 120.300 -0.338 0.000 2.128 334 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 334 Y C 2.432 178.198 175.900 -0.223 0.000 1.154 334 Y CA 2.178 60.165 58.100 -0.189 0.000 1.149 334 Y CB -0.162 38.230 38.460 -0.114 0.000 0.976 334 Y HN 0.309 nan 8.280 nan 0.000 0.505 335 E N -0.053 119.903 120.200 -0.407 0.000 2.038 335 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 335 E C 2.440 178.411 176.600 -1.048 0.000 1.000 335 E CA 2.033 57.981 56.400 -0.754 0.000 0.803 335 E CB -1.018 28.072 29.700 -1.016 0.000 0.750 335 E HN 0.535 nan 8.360 nan 0.000 0.448 336 V N 0.029 119.270 119.914 -1.123 0.000 2.407 336 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 336 V C 2.626 178.560 176.094 -0.267 0.000 1.055 336 V CA 1.323 63.231 62.300 -0.653 0.000 1.049 336 V CB -1.044 30.624 31.823 -0.259 0.000 0.662 336 V HN 0.074 nan 8.190 nan 0.000 0.455 337 L N -0.305 120.734 121.223 -0.306 0.000 2.042 337 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 337 L C 2.742 179.422 176.870 -0.318 0.000 1.076 337 L CA 2.316 57.004 54.840 -0.253 0.000 0.749 337 L CB -0.786 41.111 42.059 -0.270 0.000 0.893 337 L HN 0.361 nan 8.230 nan 0.000 0.432 338 H N -2.341 116.509 119.070 -0.367 0.000 2.395 338 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 338 H C 1.928 177.137 175.328 -0.199 0.000 1.070 338 H CA 1.708 57.559 56.048 -0.329 0.000 1.356 338 H CB 0.027 29.515 29.762 -0.458 0.000 1.401 338 H HN 0.272 nan 8.280 nan 0.000 0.524 339 Y N 0.891 121.070 120.300 -0.201 0.000 2.181 339 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 339 Y C 1.744 177.580 175.900 -0.106 0.000 1.146 339 Y CA 1.227 59.261 58.100 -0.109 0.000 1.164 339 Y CB -0.331 38.081 38.460 -0.080 0.000 0.982 339 Y HN 0.109 nan 8.280 nan 0.000 0.515 340 L N 0.583 121.788 121.223 -0.030 0.000 2.456 340 L HA -0.186 4.154 4.340 -0.000 0.000 0.224 340 L C 1.874 178.627 176.870 -0.195 0.000 1.148 340 L CA 0.496 55.302 54.840 -0.057 0.000 0.825 340 L CB -0.491 41.631 42.059 0.106 0.000 0.937 340 L HN 0.281 nan 8.230 nan 0.000 0.450 341 Q N 0.870 120.530 119.800 -0.234 0.000 2.500 341 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 341 Q C 1.938 177.763 176.000 -0.290 0.000 0.974 341 Q CA 0.808 56.475 55.803 -0.226 0.000 0.918 341 Q CB -0.213 28.408 28.738 -0.194 0.000 0.980 341 Q HN 0.658 nan 8.270 nan 0.000 0.505 342 K N -1.080 119.037 120.400 -0.472 0.000 2.362 342 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 342 K C 0.584 176.825 176.600 -0.598 0.000 1.046 342 K CA 1.013 56.956 56.287 -0.574 0.000 0.952 342 K CB -0.132 31.881 32.500 -0.811 0.000 0.753 342 K HN 0.127 nan 8.250 nan 0.000 0.466 343 Y N 1.228 121.375 120.300 -0.255 0.000 2.457 343 Y HA 0.294 4.844 4.550 -0.000 0.000 0.263 343 Y C 1.068 176.784 175.900 -0.308 0.000 1.164 343 Y CA 0.094 57.983 58.100 -0.352 0.000 1.274 343 Y CB 0.592 38.637 38.460 -0.692 0.000 1.097 343 Y HN 0.374 nan 8.280 nan 0.000 0.523 344 G N 0.759 109.489 108.800 -0.117 0.000 2.541 344 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 344 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 344 G C -0.835 174.019 174.900 -0.078 0.000 1.286 344 G CA -0.918 44.139 45.100 -0.072 0.000 0.894 344 G HN 0.148 nan 8.290 nan 0.000 0.575 345 N N 0.882 119.554 118.700 -0.046 0.000 3.245 345 N HA 0.283 5.023 4.740 -0.000 0.000 0.296 345 N C 1.139 176.696 175.510 0.079 0.000 1.254 345 N CA -0.080 52.934 53.050 -0.059 0.000 1.190 345 N CB -0.843 37.559 38.487 -0.141 0.000 1.460 345 N HN 0.783 nan 8.380 nan 0.000 0.538 346 I N -2.139 118.456 120.570 0.043 0.000 3.004 346 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 346 I C -0.112 176.087 176.117 0.137 0.000 1.144 346 I CA -0.643 60.718 61.300 0.103 0.000 1.353 346 I CB 0.546 38.579 38.000 0.055 0.000 1.417 346 I HN -0.025 nan 8.210 nan 0.000 0.602 347 D N 3.962 124.454 120.400 0.152 0.000 2.348 347 D HA 0.516 5.156 4.640 -0.000 0.000 0.253 347 D C -0.331 176.044 176.300 0.126 0.000 1.161 347 D CA 0.388 54.458 54.000 0.117 0.000 0.876 347 D CB 1.055 41.938 40.800 0.138 0.000 1.160 347 D HN 0.378 nan 8.370 nan 0.000 0.459 348 I N 2.493 123.072 120.570 0.015 0.000 2.498 348 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 348 I C -0.974 175.093 176.117 -0.083 0.000 1.032 348 I CA -0.955 60.382 61.300 0.061 0.000 1.073 348 I CB 1.412 39.445 38.000 0.054 0.000 1.251 348 I HN 0.178 nan 8.210 nan 0.000 0.426 349 Y N 5.414 125.754 120.300 0.068 0.000 2.364 349 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 349 Y C 0.088 175.984 175.900 -0.007 0.000 0.975 349 Y CA -0.976 57.120 58.100 -0.007 0.000 1.089 349 Y CB 1.752 40.175 38.460 -0.062 0.000 1.192 349 Y HN 0.266 nan 8.280 nan 0.000 0.454 350 I N 3.802 124.450 120.570 0.129 0.000 2.293 350 I HA 0.019 4.189 4.170 -0.000 0.000 0.299 350 I C 1.307 177.411 176.117 -0.022 0.000 1.153 350 I CA 0.011 61.373 61.300 0.102 0.000 1.302 350 I CB -0.367 37.761 38.000 0.213 0.000 1.460 350 I HN 0.773 nan 8.210 nan 0.000 0.552 351 T N 1.795 116.336 114.554 -0.023 0.000 3.072 351 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 351 T C 0.613 175.293 174.700 -0.034 0.000 1.127 351 T CA 0.559 62.594 62.100 -0.107 0.000 1.107 351 T CB 0.205 69.011 68.868 -0.103 0.000 0.910 351 T HN 0.560 nan 8.240 nan 0.000 0.513 352 E N 0.645 120.831 120.200 -0.024 0.000 2.347 352 E HA 0.433 4.783 4.350 -0.000 0.000 0.285 352 E C -1.485 175.013 176.600 -0.170 0.000 0.925 352 E CA -0.705 55.708 56.400 0.021 0.000 0.779 352 E CB 1.696 31.461 29.700 0.108 0.000 1.233 352 E HN 0.247 nan 8.360 nan 0.000 0.414 353 N N 2.082 120.690 118.700 -0.153 0.000 2.718 353 N HA 0.435 5.175 4.740 -0.000 0.000 0.260 353 N C -1.406 174.197 175.510 0.154 0.000 1.089 353 N CA -0.165 52.793 53.050 -0.154 0.000 1.021 353 N CB 1.806 40.348 38.487 0.091 0.000 1.618 353 N HN 0.643 nan 8.380 nan 0.000 0.554 354 G N 1.007 109.968 108.800 0.268 0.000 2.488 354 G HA2 0.773 4.733 3.960 -0.000 0.000 0.301 354 G HA3 0.773 4.733 3.960 -0.000 0.000 0.301 354 G C -2.063 172.837 174.900 -0.001 0.000 1.339 354 G CA -0.149 45.153 45.100 0.337 0.000 0.803 354 G HN 0.659 nan 8.290 nan 0.000 0.482 355 A N -1.424 121.274 122.820 -0.203 0.000 2.486 355 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 355 A C -0.464 176.628 177.584 -0.820 0.000 1.048 355 A CA -0.196 51.494 52.037 -0.579 0.000 0.696 355 A CB 1.346 19.831 19.000 -0.858 0.000 1.278 355 A HN 2.011 nan 8.150 nan 0.000 0.405 356 C N 4.403 122.950 119.300 -1.255 0.000 2.416 356 C HA 0.634 5.094 4.460 -0.000 0.000 0.355 356 C C -0.608 174.024 174.990 -0.597 0.000 1.211 356 C CA -0.257 57.977 59.018 -1.306 0.000 1.699 356 C CB -2.090 24.854 27.740 -1.328 0.000 2.310 356 C HN 0.483 nan 8.230 nan 0.000 0.539 357 I N 7.700 128.031 120.570 -0.397 0.000 2.468 357 I HA 0.277 4.446 4.170 -0.000 0.000 0.284 357 I C 0.224 176.257 176.117 -0.140 0.000 1.038 357 I CA -0.077 61.094 61.300 -0.214 0.000 1.083 357 I CB 1.335 39.246 38.000 -0.147 0.000 1.223 357 I HN 0.626 nan 8.210 nan 0.000 0.443 358 N N 3.355 121.989 118.700 -0.109 0.000 2.421 358 N HA 0.002 4.742 4.740 -0.000 0.000 0.201 358 N C -0.197 175.314 175.510 0.002 0.000 1.198 358 N CA 0.042 53.066 53.050 -0.043 0.000 0.838 358 N CB 0.070 38.529 38.487 -0.046 0.000 1.011 358 N HN 0.473 nan 8.380 nan 0.000 0.463 359 D N 1.400 121.795 120.400 -0.010 0.000 2.472 359 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 359 D C 0.839 177.146 176.300 0.010 0.000 1.141 359 D CA 0.806 54.802 54.000 -0.006 0.000 0.875 359 D CB 1.184 41.974 40.800 -0.017 0.000 1.192 359 D HN 0.085 nan 8.370 nan 0.000 0.450 360 E N 0.148 120.329 120.200 -0.031 0.000 2.303 360 E HA 0.357 4.707 4.350 -0.000 0.000 0.254 360 E C -0.384 176.073 176.600 -0.239 0.000 0.979 360 E CA -0.976 55.354 56.400 -0.117 0.000 0.843 360 E CB 1.216 30.894 29.700 -0.036 0.000 1.245 360 E HN 0.046 nan 8.360 nan 0.000 0.413 361 V N 1.463 121.133 119.914 -0.407 0.000 2.470 361 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 361 V C -0.039 175.965 176.094 -0.150 0.000 1.040 361 V CA -0.084 62.035 62.300 -0.301 0.000 1.008 361 V CB 0.584 32.205 31.823 -0.338 0.000 0.990 361 V HN 0.251 nan 8.190 nan 0.000 0.477 362 V N 4.766 124.619 119.914 -0.102 0.000 2.569 362 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 362 V C 0.398 176.461 176.094 -0.051 0.000 1.044 362 V CA -0.668 61.594 62.300 -0.063 0.000 0.874 362 V CB 1.415 33.210 31.823 -0.047 0.000 1.002 362 V HN 0.984 nan 8.190 nan 0.000 0.424 363 N N 3.766 122.441 118.700 -0.042 0.000 2.747 363 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 363 N C 1.006 176.492 175.510 -0.039 0.000 1.107 363 N CA 1.786 54.815 53.050 -0.035 0.000 0.707 363 N CB -1.075 37.395 38.487 -0.029 0.000 1.054 363 N HN 1.953 nan 8.380 nan 0.000 0.555 364 G N -1.076 107.695 108.800 -0.049 0.000 2.189 364 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 364 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 364 G C -0.027 174.845 174.900 -0.047 0.000 0.975 364 G CA 1.339 46.410 45.100 -0.049 0.000 0.644 364 G HN 1.067 nan 8.290 nan 0.000 0.537 365 K N -1.606 118.764 120.400 -0.050 0.000 2.466 365 K HA 0.794 5.114 4.320 -0.000 0.000 0.260 365 K C -1.074 175.495 176.600 -0.053 0.000 1.011 365 K CA -1.088 55.181 56.287 -0.029 0.000 0.871 365 K CB 2.316 34.815 32.500 -0.003 0.000 1.404 365 K HN 0.290 nan 8.250 nan 0.000 0.450 366 V N 1.961 121.861 119.914 -0.023 0.000 2.326 366 V HA 0.160 4.280 4.120 -0.000 0.000 0.281 366 V C -0.601 175.500 176.094 0.011 0.000 1.015 366 V CA -0.538 61.739 62.300 -0.039 0.000 0.823 366 V CB 0.821 32.614 31.823 -0.051 0.000 1.009 366 V HN 0.780 nan 8.190 nan 0.000 0.436 367 Q N 3.684 123.483 119.800 -0.002 0.000 3.254 367 Q HA 0.107 4.447 4.340 -0.000 0.000 0.315 367 Q C 0.490 176.492 176.000 0.004 0.000 1.405 367 Q CA -0.207 55.603 55.803 0.011 0.000 0.966 367 Q CB -0.207 28.531 28.738 -0.000 0.000 1.706 367 Q HN 0.844 nan 8.270 nan 0.000 0.525 368 D N -0.385 120.023 120.400 0.013 0.000 2.801 368 D HA -0.048 4.591 4.640 -0.000 0.000 0.232 368 D C -0.294 175.994 176.300 -0.021 0.000 1.128 368 D CA -0.127 53.871 54.000 -0.003 0.000 1.003 368 D CB 0.372 41.175 40.800 0.004 0.000 1.110 368 D HN 0.229 nan 8.370 nan 0.000 0.477 369 D N 1.038 121.421 120.400 -0.027 0.000 2.182 369 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 369 D C 1.715 177.976 176.300 -0.064 0.000 0.986 369 D CA 0.831 54.799 54.000 -0.053 0.000 0.847 369 D CB 0.105 40.884 40.800 -0.035 0.000 0.942 369 D HN 0.411 nan 8.370 nan 0.000 0.467 370 R N 0.254 120.733 120.500 -0.035 0.000 2.148 370 R HA -0.014 4.326 4.340 -0.000 0.000 0.227 370 R C 2.316 178.619 176.300 0.005 0.000 1.103 370 R CA 0.685 56.778 56.100 -0.011 0.000 0.983 370 R CB -0.047 30.249 30.300 -0.007 0.000 0.874 370 R HN 0.077 nan 8.270 nan 0.000 0.451 371 R N 0.874 121.357 120.500 -0.028 0.000 2.093 371 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 371 R C 1.918 178.188 176.300 -0.049 0.000 1.101 371 R CA 1.004 57.099 56.100 -0.008 0.000 0.979 371 R CB -0.079 30.208 30.300 -0.022 0.000 0.877 371 R HN 0.135 nan 8.270 nan 0.000 0.441 372 I N 0.331 120.778 120.570 -0.204 0.000 2.226 372 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 372 I C 2.458 178.260 176.117 -0.525 0.000 1.100 372 I CA 1.441 62.377 61.300 -0.607 0.000 1.374 372 I CB -0.354 37.244 38.000 -0.670 0.000 1.057 372 I HN 0.291 nan 8.210 nan 0.000 0.413 373 S N 0.155 115.719 115.700 -0.227 0.000 2.348 373 S HA -0.276 4.194 4.470 -0.000 0.000 0.221 373 S C 2.182 176.795 174.600 0.022 0.000 1.033 373 S CA 1.465 59.605 58.200 -0.101 0.000 1.010 373 S CB -0.480 62.706 63.200 -0.024 0.000 0.891 373 S HN 0.480 nan 8.310 nan 0.000 0.442 374 Y N 1.774 122.077 120.300 0.004 0.000 2.097 374 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 374 Y C 2.296 178.351 175.900 0.258 0.000 1.152 374 Y CA 2.327 60.522 58.100 0.159 0.000 1.136 374 Y CB -0.501 38.035 38.460 0.126 0.000 0.975 374 Y HN 0.284 nan 8.280 nan 0.000 0.498 375 M N -0.092 119.725 119.600 0.362 0.000 2.108 375 M HA -0.305 4.175 4.480 -0.000 0.000 0.261 375 M C 2.427 178.890 176.300 0.272 0.000 1.066 375 M CA 2.177 57.696 55.300 0.364 0.000 1.107 375 M CB -0.611 32.206 32.600 0.362 0.000 1.356 375 M HN 0.424 nan 8.290 nan 0.000 0.406 376 Q N 0.703 120.559 119.800 0.094 0.000 2.061 376 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 376 Q C 1.945 177.972 176.000 0.046 0.000 0.984 376 Q CA 1.853 57.741 55.803 0.141 0.000 0.846 376 Q CB -0.033 28.693 28.738 -0.020 0.000 0.902 376 Q HN 0.588 nan 8.270 nan 0.000 0.421 377 Q N -1.166 118.626 119.800 -0.013 0.000 2.119 377 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 377 Q C 1.783 177.653 176.000 -0.216 0.000 0.972 377 Q CA 1.559 57.282 55.803 -0.134 0.000 0.847 377 Q CB -0.016 28.612 28.738 -0.183 0.000 0.903 377 Q HN 0.575 nan 8.270 nan 0.000 0.433 378 H N -0.119 118.898 119.070 -0.087 0.000 2.436 378 H HA 0.019 4.575 4.556 -0.000 0.000 0.294 378 H C 1.795 177.142 175.328 0.031 0.000 1.048 378 H CA 0.848 56.886 56.048 -0.016 0.000 1.353 378 H CB 0.115 29.906 29.762 0.050 0.000 1.414 378 H HN 0.099 nan 8.280 nan 0.000 0.536 379 L N -0.389 120.906 121.223 0.120 0.000 2.201 379 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 379 L C 2.023 178.955 176.870 0.103 0.000 1.105 379 L CA 0.397 55.307 54.840 0.117 0.000 0.775 379 L CB -0.188 41.964 42.059 0.155 0.000 0.913 379 L HN 0.184 nan 8.230 nan 0.000 0.440 380 V N -0.547 119.283 119.914 -0.141 0.000 2.343 380 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 380 V C 2.559 178.557 176.094 -0.161 0.000 1.051 380 V CA 1.467 63.506 62.300 -0.436 0.000 1.036 380 V CB -0.435 31.040 31.823 -0.579 0.000 0.654 380 V HN 0.479 nan 8.190 nan 0.000 0.451 381 Q N -0.352 119.392 119.800 -0.093 0.000 2.124 381 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 381 Q C 2.380 178.430 176.000 0.084 0.000 0.977 381 Q CA 1.541 57.335 55.803 -0.015 0.000 0.850 381 Q CB -0.793 27.918 28.738 -0.047 0.000 0.901 381 Q HN 0.564 nan 8.270 nan 0.000 0.429 382 V N 1.161 121.144 119.914 0.116 0.000 2.295 382 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 382 V C 2.480 178.612 176.094 0.063 0.000 1.049 382 V CA 2.074 64.470 62.300 0.161 0.000 1.024 382 V CB -0.876 31.117 31.823 0.283 0.000 0.648 382 V HN 0.492 nan 8.190 nan 0.000 0.447 383 H N 0.751 119.747 119.070 -0.122 0.000 2.352 383 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 383 H C 2.548 177.819 175.328 -0.095 0.000 1.097 383 H CA 2.366 58.183 56.048 -0.385 0.000 1.311 383 H CB -0.025 29.453 29.762 -0.475 0.000 1.377 383 H HN 0.293 nan 8.280 nan 0.000 0.504 384 R N 0.087 120.655 120.500 0.114 0.000 2.091 384 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 384 R C 2.568 178.989 176.300 0.201 0.000 1.136 384 R CA 2.338 58.550 56.100 0.185 0.000 0.959 384 R CB -0.262 30.098 30.300 0.100 0.000 0.856 384 R HN 0.547 nan 8.270 nan 0.000 0.437 385 T N -1.465 113.184 114.554 0.159 0.000 2.857 385 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 385 T C 1.994 176.655 174.700 -0.066 0.000 1.048 385 T CA 1.103 63.234 62.100 0.052 0.000 1.139 385 T CB -0.283 68.551 68.868 -0.057 0.000 0.874 385 T HN 0.200 nan 8.240 nan 0.000 0.455 386 I N 1.250 121.762 120.570 -0.096 0.000 2.226 386 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 386 I C 2.740 178.778 176.117 -0.131 0.000 1.100 386 I CA 1.750 62.970 61.300 -0.133 0.000 1.374 386 I CB -0.494 37.377 38.000 -0.215 0.000 1.057 386 I HN 0.319 nan 8.210 nan 0.000 0.413 387 H N 0.798 119.704 119.070 -0.273 0.000 2.489 387 H HA -0.150 4.406 4.556 -0.000 0.000 0.293 387 H C 1.392 176.677 175.328 -0.071 0.000 1.066 387 H CA 1.404 57.331 56.048 -0.201 0.000 1.305 387 H CB -0.198 29.435 29.762 -0.215 0.000 1.386 387 H HN 0.198 nan 8.280 nan 0.000 0.551 388 D N -0.838 119.468 120.400 -0.156 0.000 2.340 388 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 388 D C 1.368 177.578 176.300 -0.150 0.000 1.039 388 D CA 0.882 54.803 54.000 -0.133 0.000 0.866 388 D CB 0.021 40.880 40.800 0.098 0.000 0.913 388 D HN 0.651 nan 8.370 nan 0.000 0.523 389 G N 0.497 109.196 108.800 -0.168 0.000 2.176 389 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 389 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 389 G C 0.349 175.067 174.900 -0.303 0.000 0.979 389 G CA -0.086 44.901 45.100 -0.188 0.000 0.641 389 G HN 0.320 nan 8.290 nan 0.000 0.530 390 L N 1.078 122.129 121.223 -0.287 0.000 2.397 390 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 390 L C 0.731 177.457 176.870 -0.240 0.000 1.148 390 L CA -0.889 53.745 54.840 -0.343 0.000 0.825 390 L CB 0.471 42.327 42.059 -0.338 0.000 1.117 390 L HN 0.075 nan 8.230 nan 0.000 0.456 391 H N 2.712 121.732 119.070 -0.084 0.000 2.966 391 H HA 0.140 4.696 4.556 -0.000 0.000 0.217 391 H C -0.412 174.865 175.328 -0.085 0.000 1.906 391 H CA -0.169 55.840 56.048 -0.064 0.000 1.351 391 H CB -0.428 29.306 29.762 -0.047 0.000 1.722 391 H HN 0.152 nan 8.280 nan 0.000 0.562 392 V N 3.124 123.063 119.914 0.040 0.000 2.389 392 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 392 V C 1.286 177.395 176.094 0.026 0.000 1.049 392 V CA -0.433 61.878 62.300 0.019 0.000 0.932 392 V CB 1.228 33.103 31.823 0.087 0.000 1.011 392 V HN 0.388 nan 8.190 nan 0.000 0.475 393 K N 3.285 123.498 120.400 -0.312 0.000 2.314 393 K HA 0.297 4.617 4.320 -0.000 0.000 0.198 393 K C 0.795 176.926 176.600 -0.782 0.000 1.045 393 K CA 0.645 56.612 56.287 -0.532 0.000 0.988 393 K CB 0.799 32.697 32.500 -1.004 0.000 0.783 393 K HN 0.800 nan 8.250 nan 0.000 0.484 394 G N -0.258 108.072 108.800 -0.784 0.000 2.495 394 G HA2 0.396 4.356 3.960 -0.000 0.000 0.294 394 G HA3 0.396 4.356 3.960 -0.000 0.000 0.294 394 G C -2.238 172.445 174.900 -0.362 0.000 1.397 394 G CA -0.660 43.787 45.100 -1.089 0.000 0.790 394 G HN 0.017 nan 8.290 nan 0.000 0.486 395 Y N -0.176 119.881 120.300 -0.405 0.000 2.433 395 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 395 Y C -1.026 174.964 175.900 0.149 0.000 1.026 395 Y CA -1.025 57.099 58.100 0.040 0.000 1.037 395 Y CB 2.146 40.766 38.460 0.268 0.000 1.245 395 Y HN 0.531 nan 8.280 nan 0.000 0.443 396 M N 5.949 125.384 119.600 -0.276 0.000 2.134 396 M HA 0.610 5.090 4.480 -0.000 0.000 0.310 396 M C -0.477 175.630 176.300 -0.322 0.000 0.966 396 M CA -0.673 54.538 55.300 -0.149 0.000 0.922 396 M CB 1.855 34.375 32.600 -0.133 0.000 1.537 396 M HN 0.805 nan 8.290 nan 0.000 0.424 397 A N 3.819 126.559 122.820 -0.133 0.000 2.524 397 A HA 0.022 4.342 4.320 -0.000 0.000 0.250 397 A C -0.548 177.041 177.584 0.008 0.000 1.078 397 A CA -0.212 51.761 52.037 -0.107 0.000 0.761 397 A CB 0.125 19.037 19.000 -0.147 0.000 1.012 397 A HN 0.967 nan 8.150 nan 0.000 0.500 398 W N 3.716 125.017 121.300 0.002 0.000 2.605 398 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 398 W C -0.419 176.190 176.519 0.150 0.000 1.332 398 W CA 0.716 58.119 57.345 0.097 0.000 1.403 398 W CB 0.037 29.625 29.460 0.213 0.000 1.452 398 W HN 0.886 nan 8.180 nan 0.000 0.503 399 S N 4.220 119.346 115.700 -0.957 0.000 2.862 399 S HA -0.266 4.204 4.470 -0.000 0.000 0.843 399 S C 0.346 174.762 174.600 -0.307 0.000 0.808 399 S CA 0.042 57.734 58.200 -0.846 0.000 1.515 399 S CB -0.946 61.588 63.200 -1.111 0.000 1.082 399 S HN 0.722 nan 8.310 nan 0.000 0.447 400 L N 5.160 126.262 121.223 -0.203 0.000 2.056 400 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 400 L C 0.461 177.300 176.870 -0.052 0.000 1.078 400 L CA 2.057 56.875 54.840 -0.037 0.000 0.749 400 L CB -0.021 42.055 42.059 0.029 0.000 0.901 400 L HN 0.665 nan 8.230 nan 0.000 0.433 401 L N -0.818 120.343 121.223 -0.103 0.000 2.354 401 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 401 L C -0.673 176.168 176.870 -0.048 0.000 1.008 401 L CA -1.174 53.624 54.840 -0.070 0.000 0.819 401 L CB 1.300 43.334 42.059 -0.043 0.000 1.339 401 L HN -0.227 nan 8.230 nan 0.000 0.420 402 D N 1.658 122.050 120.400 -0.015 0.000 2.424 402 D HA 0.240 4.880 4.640 -0.000 0.000 0.244 402 D C -0.526 175.951 176.300 0.294 0.000 1.134 402 D CA 0.453 54.519 54.000 0.110 0.000 0.881 402 D CB 0.817 41.630 40.800 0.022 0.000 1.191 402 D HN 0.662 nan 8.370 nan 0.000 0.445 403 N N -0.420 118.477 118.700 0.327 0.000 3.316 403 N HA 0.293 5.033 4.740 -0.000 0.000 0.300 403 N C -1.268 174.269 175.510 0.045 0.000 1.567 403 N CA -0.917 52.310 53.050 0.296 0.000 0.821 403 N CB 0.256 38.788 38.487 0.076 0.000 1.748 403 N HN 0.199 nan 8.380 nan 0.000 0.603 404 F N 0.919 120.647 119.950 -0.369 0.000 2.462 404 F HA 0.293 4.820 4.527 0.000 0.000 0.360 404 F C 0.470 175.838 175.800 -0.720 0.000 1.134 404 F CA -0.466 56.972 58.000 -0.938 0.000 1.148 404 F CB 0.353 38.815 39.000 -0.897 0.000 1.147 404 F HN 0.634 nan 8.300 nan 0.000 0.550 405 E N 7.851 127.481 120.200 -0.950 0.000 2.122 405 E HA 0.145 4.495 4.350 -0.000 0.000 0.288 405 E C -1.079 175.120 176.600 -0.668 0.000 1.260 405 E CA -0.507 55.478 56.400 -0.691 0.000 1.344 405 E CB -0.694 28.887 29.700 -0.198 0.000 1.337 405 E HN 0.514 nan 8.360 nan 0.000 0.484 406 W N 2.783 123.523 121.300 -0.933 0.000 2.886 406 W HA -0.271 4.389 4.660 -0.000 0.000 0.310 406 W C 1.427 177.904 176.519 -0.068 0.000 0.673 406 W CA 0.603 57.567 57.345 -0.635 0.000 0.492 406 W CB -1.155 28.013 29.460 -0.486 0.000 2.422 406 W HN 0.637 nan 8.180 nan 0.000 0.432 407 A N 0.736 123.816 122.820 0.434 0.000 3.292 407 A HA -0.405 3.915 4.320 -0.000 0.000 0.241 407 A C 1.777 179.522 177.584 0.269 0.000 0.569 407 A CA 1.772 54.093 52.037 0.473 0.000 1.149 407 A CB -1.205 18.171 19.000 0.628 0.000 1.321 407 A HN 0.669 nan 8.150 nan 0.000 0.679 408 E N -0.106 120.164 120.200 0.116 0.000 2.318 408 E HA 0.349 4.699 4.350 -0.000 0.000 0.193 408 E C 1.578 178.177 176.600 -0.002 0.000 0.998 408 E CA 1.576 57.997 56.400 0.036 0.000 0.859 408 E CB -0.182 29.509 29.700 -0.015 0.000 0.812 408 E HN 1.904 nan 8.360 nan 0.000 0.492 409 G N 0.956 109.617 108.800 -0.231 0.000 2.525 409 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 409 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 409 G C 0.232 174.844 174.900 -0.481 0.000 1.238 409 G CA 0.181 45.104 45.100 -0.294 0.000 0.926 409 G HN 0.256 nan 8.290 nan 0.000 0.574 410 Y N 1.193 121.474 120.300 -0.031 0.000 2.466 410 Y HA 0.183 4.733 4.550 -0.000 0.000 0.272 410 Y C 2.452 178.364 175.900 0.020 0.000 1.169 410 Y CA 0.693 58.706 58.100 -0.146 0.000 1.285 410 Y CB -0.071 38.105 38.460 -0.474 0.000 1.078 410 Y HN 0.446 nan 8.280 nan 0.000 0.523 411 N N 0.203 118.983 118.700 0.133 0.000 2.289 411 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 411 N C 0.092 175.602 175.510 -0.001 0.000 1.016 411 N CA 1.014 54.106 53.050 0.069 0.000 0.872 411 N CB 0.057 38.485 38.487 -0.099 0.000 0.973 411 N HN -0.011 nan 8.380 nan 0.000 0.433 412 M N 1.454 121.049 119.600 -0.008 0.000 2.044 412 M HA 0.274 4.754 4.480 -0.000 0.000 0.333 412 M C -0.713 175.635 176.300 0.081 0.000 1.004 412 M CA -0.166 55.120 55.300 -0.024 0.000 0.954 412 M CB 1.213 33.796 32.600 -0.028 0.000 1.468 412 M HN -0.076 nan 8.290 nan 0.000 0.414 413 R N 2.078 122.585 120.500 0.012 0.000 2.234 413 R HA 0.355 4.695 4.340 -0.000 0.000 0.324 413 R C -0.177 176.104 176.300 -0.032 0.000 1.054 413 R CA -0.027 56.117 56.100 0.073 0.000 0.912 413 R CB 0.799 31.138 30.300 0.065 0.000 1.030 413 R HN 0.504 nan 8.270 nan 0.000 0.455 414 F N 0.276 120.241 119.950 0.024 0.000 2.682 414 F HA 0.244 4.771 4.527 -0.000 0.000 0.308 414 F C 1.514 177.291 175.800 -0.039 0.000 1.093 414 F CA -0.340 57.681 58.000 0.036 0.000 1.244 414 F CB 0.876 40.007 39.000 0.218 0.000 1.052 414 F HN 0.630 nan 8.300 nan 0.000 0.573 415 G N 0.027 108.886 108.800 0.098 0.000 2.539 415 G HA2 0.277 4.237 3.960 -0.000 0.000 0.258 415 G HA3 0.277 4.237 3.960 -0.000 0.000 0.258 415 G C 0.707 175.623 174.900 0.027 0.000 1.202 415 G CA -0.419 44.688 45.100 0.011 0.000 0.851 415 G HN 0.118 nan 8.290 nan 0.000 0.556 416 M N 0.179 119.797 119.600 0.029 0.000 2.509 416 M HA 0.284 4.764 4.480 -0.000 0.000 0.250 416 M C 0.095 176.443 176.300 0.079 0.000 1.132 416 M CA 0.795 56.146 55.300 0.085 0.000 1.080 416 M CB 0.211 32.883 32.600 0.121 0.000 1.408 416 M HN 0.248 nan 8.290 nan 0.000 0.484 417 I N 0.056 120.638 120.570 0.020 0.000 2.418 417 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 417 I C -0.059 176.038 176.117 -0.032 0.000 1.008 417 I CA -0.784 60.486 61.300 -0.050 0.000 1.104 417 I CB 1.475 39.419 38.000 -0.093 0.000 1.264 417 I HN 0.058 nan 8.210 nan 0.000 0.438 418 H N 6.672 125.673 119.070 -0.116 0.000 2.683 418 H HA 0.386 4.942 4.556 -0.000 0.000 0.339 418 H C -1.440 173.767 175.328 -0.202 0.000 1.081 418 H CA -0.010 55.959 56.048 -0.131 0.000 1.432 418 H CB 1.471 31.169 29.762 -0.105 0.000 1.462 418 H HN 0.278 nan 8.280 nan 0.000 0.557 419 V N 5.993 125.413 119.914 -0.823 0.000 2.444 419 V HA 0.022 4.142 4.120 -0.000 0.000 0.294 419 V C -0.010 175.386 176.094 -1.165 0.000 1.022 419 V CA -0.904 60.915 62.300 -0.803 0.000 0.850 419 V CB 1.588 32.946 31.823 -0.775 0.000 0.992 419 V HN 0.765 nan 8.190 nan 0.000 0.426 420 D N 4.107 124.141 120.400 -0.609 0.000 2.393 420 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 420 D C 0.707 176.775 176.300 -0.387 0.000 1.192 420 D CA -0.285 53.492 54.000 -0.371 0.000 0.882 420 D CB 0.803 41.572 40.800 -0.051 0.000 1.038 420 D HN 0.385 nan 8.370 nan 0.000 0.499 421 F N 2.374 122.235 119.950 -0.149 0.000 2.664 421 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 421 F C 2.201 177.919 175.800 -0.138 0.000 1.164 421 F CA 0.542 58.427 58.000 -0.191 0.000 1.472 421 F CB -0.121 38.681 39.000 -0.331 0.000 1.108 421 F HN 0.304 nan 8.300 nan 0.000 0.596 422 R N -0.899 119.614 120.500 0.022 0.000 2.223 422 R HA 0.054 4.394 4.340 -0.000 0.000 0.198 422 R C 1.711 178.007 176.300 -0.007 0.000 0.984 422 R CA 1.551 57.660 56.100 0.014 0.000 1.018 422 R CB -0.326 29.986 30.300 0.019 0.000 0.945 422 R HN 0.362 nan 8.270 nan 0.000 0.479 423 T N -3.549 110.988 114.554 -0.028 0.000 2.975 423 T HA 0.086 4.436 4.350 -0.000 0.000 0.261 423 T C 0.670 175.343 174.700 -0.044 0.000 0.984 423 T CA -0.356 61.725 62.100 -0.031 0.000 0.911 423 T CB 0.658 69.508 68.868 -0.030 0.000 1.127 423 T HN -0.093 nan 8.240 nan 0.000 0.514 424 Q N -0.067 119.689 119.800 -0.074 0.000 2.374 424 Q HA -0.125 4.215 4.340 -0.000 0.000 0.218 424 Q C 0.033 175.972 176.000 -0.102 0.000 0.691 424 Q CA 0.528 56.279 55.803 -0.087 0.000 1.340 424 Q CB -2.575 26.146 28.738 -0.028 0.000 1.498 424 Q HN 0.591 nan 8.270 nan 0.000 0.739 425 V N 2.010 121.868 119.914 -0.094 0.000 2.529 425 V HA 0.042 4.162 4.120 -0.000 0.000 0.292 425 V C 0.940 176.979 176.094 -0.091 0.000 1.028 425 V CA 0.477 62.732 62.300 -0.074 0.000 1.074 425 V CB 0.681 32.477 31.823 -0.045 0.000 0.958 425 V HN 0.105 nan 8.190 nan 0.000 0.481 426 R N 2.990 123.439 120.500 -0.085 0.000 2.297 426 R HA 0.590 4.930 4.340 -0.000 0.000 0.308 426 R C -0.237 176.021 176.300 -0.071 0.000 1.029 426 R CA -0.078 55.965 56.100 -0.096 0.000 0.929 426 R CB 1.313 31.546 30.300 -0.110 0.000 1.046 426 R HN 0.761 nan 8.270 nan 0.000 0.461 427 T N 5.526 120.054 114.554 -0.044 0.000 3.008 427 T HA 0.317 4.667 4.350 -0.000 0.000 0.328 427 T C -2.610 172.028 174.700 -0.104 0.000 1.020 427 T CA -1.527 60.542 62.100 -0.052 0.000 1.043 427 T CB 1.672 70.528 68.868 -0.021 0.000 1.010 427 T HN 0.268 nan 8.240 nan 0.000 0.466 428 P HA 0.135 nan 4.420 nan 0.000 0.263 428 P C 0.058 177.254 177.300 -0.174 0.000 1.195 428 P CA -0.102 62.692 63.100 -0.511 0.000 0.762 428 P CB 0.530 31.491 31.700 -1.232 0.000 0.799 429 K N 2.532 122.896 120.400 -0.059 0.000 2.118 429 K HA 0.105 4.425 4.320 -0.000 0.000 0.240 429 K C 1.421 178.147 176.600 0.211 0.000 1.035 429 K CA -0.467 55.869 56.287 0.082 0.000 0.899 429 K CB 0.377 32.925 32.500 0.079 0.000 1.085 429 K HN 0.374 nan 8.250 nan 0.000 0.498 430 E N 0.557 120.898 120.200 0.235 0.000 2.265 430 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 430 E C 1.863 178.667 176.600 0.339 0.000 0.996 430 E CA 1.394 57.991 56.400 0.328 0.000 0.832 430 E CB -0.207 29.607 29.700 0.189 0.000 0.756 430 E HN 0.638 nan 8.360 nan 0.000 0.491 431 S N -0.047 115.803 115.700 0.250 0.000 2.406 431 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 431 S C 2.095 176.923 174.600 0.380 0.000 1.020 431 S CA 0.683 59.062 58.200 0.299 0.000 0.965 431 S CB -0.610 62.693 63.200 0.172 0.000 0.798 431 S HN 0.354 nan 8.310 nan 0.000 0.488 432 Y N 1.918 122.266 120.300 0.080 0.000 2.114 432 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 432 Y C 2.033 177.882 175.900 -0.084 0.000 1.143 432 Y CA 1.615 59.673 58.100 -0.070 0.000 1.135 432 Y CB -0.739 37.507 38.460 -0.358 0.000 0.980 432 Y HN 0.209 nan 8.280 nan 0.000 0.499 433 Y N -1.689 118.834 120.300 0.371 0.000 2.293 433 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 433 Y C 2.270 178.222 175.900 0.088 0.000 1.137 433 Y CA 1.424 59.639 58.100 0.193 0.000 1.202 433 Y CB -1.197 37.391 38.460 0.214 0.000 0.990 433 Y HN 0.439 nan 8.280 nan 0.000 0.537 434 W N -0.621 120.771 121.300 0.153 0.000 2.379 434 W HA -0.267 4.393 4.660 -0.000 0.000 0.307 434 W C 2.265 178.789 176.519 0.008 0.000 1.200 434 W CA 1.530 58.916 57.345 0.069 0.000 1.297 434 W CB -1.025 28.488 29.460 0.089 0.000 1.140 434 W HN 0.125 nan 8.180 nan 0.000 0.507 435 Y N 1.802 121.978 120.300 -0.206 0.000 2.181 435 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 435 Y C 2.843 178.372 175.900 -0.619 0.000 1.146 435 Y CA 2.555 60.335 58.100 -0.532 0.000 1.164 435 Y CB -1.047 37.321 38.460 -0.153 0.000 0.982 435 Y HN 0.018 nan 8.280 nan 0.000 0.515 436 R N 0.217 120.436 120.500 -0.468 0.000 2.103 436 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 436 R C 1.817 177.800 176.300 -0.530 0.000 1.142 436 R CA 1.948 57.734 56.100 -0.522 0.000 0.960 436 R CB -0.322 29.751 30.300 -0.380 0.000 0.858 436 R HN 0.384 nan 8.270 nan 0.000 0.439 437 N N 0.053 118.458 118.700 -0.491 0.000 2.142 437 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 437 N C 1.872 176.943 175.510 -0.731 0.000 1.023 437 N CA 1.308 54.047 53.050 -0.518 0.000 0.852 437 N CB -0.299 37.941 38.487 -0.411 0.000 0.998 437 N HN 0.068 nan 8.380 nan 0.000 0.424 438 V N 1.571 120.919 119.914 -0.942 0.000 2.261 438 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 438 V C 2.576 177.954 176.094 -1.193 0.000 1.047 438 V CA 1.726 63.392 62.300 -1.058 0.000 1.015 438 V CB -0.796 30.283 31.823 -1.240 0.000 0.642 438 V HN 0.258 nan 8.190 nan 0.000 0.446 439 V N -1.886 117.173 119.914 -1.424 0.000 2.515 439 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 439 V C 2.139 177.784 176.094 -0.748 0.000 1.058 439 V CA 2.298 63.684 62.300 -1.524 0.000 1.064 439 V CB -0.540 30.462 31.823 -1.369 0.000 0.675 439 V HN 0.483 nan 8.190 nan 0.000 0.461 440 S N 1.233 116.579 115.700 -0.590 0.000 2.406 440 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 440 S C 1.839 176.262 174.600 -0.295 0.000 1.030 440 S CA 1.313 59.304 58.200 -0.349 0.000 0.958 440 S CB -0.477 62.542 63.200 -0.301 0.000 0.811 440 S HN 0.665 nan 8.310 nan 0.000 0.489 441 N N 1.579 120.004 118.700 -0.460 0.000 2.354 441 N HA 0.019 4.759 4.740 -0.000 0.000 0.179 441 N C 0.561 175.911 175.510 -0.266 0.000 1.021 441 N CA 0.314 53.060 53.050 -0.506 0.000 0.887 441 N CB -0.477 37.295 38.487 -1.192 0.000 0.974 441 N HN 0.518 nan 8.380 nan 0.000 0.437 442 N N -0.599 117.962 118.700 -0.233 0.000 2.829 442 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 442 N C -1.298 174.466 175.510 0.425 0.000 1.090 442 N CA 0.367 53.518 53.050 0.169 0.000 0.781 442 N CB -0.804 37.886 38.487 0.340 0.000 1.124 442 N HN 0.396 nan 8.380 nan 0.000 0.559 443 W N -0.203 121.175 121.300 0.129 0.000 3.167 443 W HA 0.659 5.319 4.660 0.000 0.000 0.324 443 W C -1.573 175.026 176.519 0.133 0.000 1.230 443 W CA -0.939 56.553 57.345 0.245 0.000 1.184 443 W CB 0.416 29.969 29.460 0.155 0.000 1.414 443 W HN -0.070 nan 8.180 nan 0.000 0.551 444 L N 1.838 123.391 121.223 0.550 0.000 2.333 444 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 444 L C -0.735 176.461 176.870 0.544 0.000 1.010 444 L CA -0.467 54.599 54.840 0.376 0.000 0.818 444 L CB 2.113 44.412 42.059 0.400 0.000 1.306 444 L HN 0.577 nan 8.230 nan 0.000 0.430 445 E N 1.619 122.080 120.200 0.435 0.000 2.260 445 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 445 E C -1.506 175.310 176.600 0.361 0.000 0.887 445 E CA -0.606 56.040 56.400 0.409 0.000 0.777 445 E CB 1.392 31.312 29.700 0.366 0.000 1.205 445 E HN 0.753 nan 8.360 nan 0.000 0.414 446 T N 2.214 116.992 114.554 0.373 0.000 2.837 446 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 446 T C 0.062 174.872 174.700 0.184 0.000 0.984 446 T CA -0.821 61.445 62.100 0.276 0.000 1.049 446 T CB 1.316 70.365 68.868 0.302 0.000 0.947 446 T HN 0.404 nan 8.240 nan 0.000 0.472 447 R N 0.838 121.422 120.500 0.140 0.000 2.808 447 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 447 R C -0.162 176.181 176.300 0.072 0.000 0.995 447 R CA -1.112 55.047 56.100 0.099 0.000 0.917 447 R CB 2.668 33.027 30.300 0.099 0.000 1.217 447 R HN 0.670 nan 8.270 nan 0.000 0.471 448 R N 0.000 120.532 120.500 0.054 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 448 R CA 0.000 56.124 56.100 0.040 0.000 0.921 448 R CB 0.000 30.318 30.300 0.031 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535